ID: ALA552546

Max Phase: Preclinical

Molecular Formula: C32H26O13

Molecular Weight: 618.55

Molecule Type: Small molecule

Representations

Synonyms (1): Alterporriol A/B
Synonyms from Alternative Forms(1):

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

Molecule Features

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

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]

Source

Source(1):

• Scientific Literature