Alterporriol W

ID: ALA3335130

PubChem CID: 118714261

Max Phase: Preclinical

Molecular Formula: C32H26O12

Molecular Weight: 602.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)c(-c3c(OC)cc(O)c4c3C(=O)C3=C(C[C@@H](O)[C@@](C)(O)[C@@H]3O)C4=O)c1C2=O

Standard InChI:  InChI=1S/C32H26O12/c1-10-5-12-20(29(39)19-13(27(12)37)6-11(43-3)7-15(19)33)24(26(10)36)23-17(44-4)9-16(34)22-25(23)30(40)21-14(28(22)38)8-18(35)32(2,42)31(21)41/h5-7,9,18,31,33-36,41-42H,8H2,1-4H3/t18-,31-,32-/m1/s1

Standard InChI Key:  ZTVZWEOOAHOBDR-YSMSDFMNSA-N

Molfile:  

     RDKit          2D

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  1 17  1  0
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  3 19  1  0
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 14 23  1  1
 24 25  2  0
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 38 39  1  0
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 24 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3335130

   ---

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

Calculated Properties

Molecular Weight: 602.55

Molecular Weight (Monoisotopic): 602.1424

AlogP: 2.12

#Rotatable Bonds: 3

Polar Surface Area: 208.12

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.73

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: 1.84

References

1. 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