alterporriol A/B

ID: ALA552546

Cas Number: 113531-87-6

PubChem CID: 163910

Max Phase: Preclinical

Molecular Formula: C32H26O13

Molecular Weight: 618.55

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Synonyms: Alterporriol A/B | Alterporriol A|113531-87-6|alterporriol A/B|4,6-dihydroxy-2-methoxy-7-methyl-1-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione|CHEMBL552546|DTXSID70921096|(1,1'-Bianthracene)-9,9',10,10'-tetrone, 5,6,7,8-tetrahydro-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-, stereoisomer|4,4',5,6,6',7,8-Heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-5,6,7,8-tetrahydro[1,1'-bianthracene]-9,9',10,10'-tetrone

Canonical SMILES: COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)c(O)cc1C3=O)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O

Standard InChI: InChI=1S/C32H26O13/c1-9-5-10-11(6-12(9)33)25(36)17-13(34)7-15(44-3)19(21(17)26(10)37)20-16(45-4)8-14(35)18-22(20)28(39)24-23(27(18)38)29(40)31(42)32(2,43)30(24)41/h5-8,29-31,33-35,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1

Standard InChI Key: YHXUFRJJYFYRSH-BVEPWEIPSA-N

Molfile:

     RDKit          2D

 45 50  0  0  0  0  0  0  0  0999 V2000
    7.3111    0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7378    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452    0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4455    1.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652    0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1715    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875   -0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5978    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5874    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8709    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4674   -1.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371    2.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3147   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2948    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984   -0.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -3.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   -4.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0277   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447   -3.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4553   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1773   -2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783   -3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6172   -3.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6161   -2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4507   -1.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642   -4.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0281   -4.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -2.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8917   -1.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0197   -2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3232   -3.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3298   -4.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959   -4.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
  5  6  2  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 24 27  2  0
  2  3  2  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 11 12  2  0
  3  1  1  0
 12 13  1  0
 26 29  1  0
 27 28  1  0
 28 31  1  0
 30 29  1  0
 30 31  2  0
 13 14  2  0
 14  9  1  0
  1  4  2  0
  7 15  2  0
  5  8  1  0
  8 16  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  6  7  1  0
 29 36  2  0
 12 17  1  0
 28 37  2  0
  7 10  1  0
 24 38  1  0
 13 18  1  0
 22 39  1  0
  9  8  1  0
 39 40  1  0
  1 19  1  0
 35 41  1  1
  4  6  1  0
 34 42  1  1
 19 20  1  0
 34 43  1  0
  5  2  1  0
 33 44  1  6
  2 21  1  0
 32 45  1  1
 25  4  1  0
M  END

Associated Targets(non-human)

L5178Y (1809 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus cereus (7522 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Micrococcus (119 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus (1598 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Kocuria rhizophila (337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus subtilis (32866 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 618.55	Molecular Weight (Monoisotopic): 618.1373	AlogP: 1.09	#Rotatable Bonds: 3
Polar Surface Area: 228.35	Molecular Species: NEUTRAL	HBA: 13	HBD: 7
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.01	CX Basic pKa: ┄	CX LogP: 1.87	CX LogD: 1.14
Aromatic Rings: 3	Heavy Atoms: 45	QED Weighted: 0.17	Np Likeness Score: 1.46

References

1. Debbab A, Aly AH, Edrada-Ebel R, Wray V, Müller WE, Totzke F, Zirrgiebel U, Schächtele C, Kubbutat MH, Lin WH, Mosaddak M, Hakiki A, Proksch P, Ebel R.. (2009) Bioactive metabolites from the endophytic fungus Stemphylium globuliferum isolated from Mentha pulegium., 72 (4): [PMID:19271717] [10.1021/np8004997]
2. Zhou XM, Zheng CJ, Chen GY, Song XP, Han CR, Li GN, Fu YH, Chen WH, Niu ZG.. (2014) Bioactive anthraquinone derivatives from the mangrove-derived fungus Stemphylium sp. 33231., 77 (9): [PMID:25136754] [10.1021/np500340y]
3. Zhou XM, Zheng CJ, Chen GY, Song XP, Han CR, Li GN, Fu YH, Chen WH, Niu ZG.. (2014) Bioactive anthraquinone derivatives from the mangrove-derived fungus Stemphylium sp. 33231., 77 (9): [PMID:25136754] [10.1021/np500340y]

alterporriol A/B

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source