Versixanthone G

ID: ALA4204125

PubChem CID: 145977304

Max Phase: Preclinical

Molecular Formula: C32H30O14

Molecular Weight: 638.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@]12Oc3cc(C)c(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)CC[C@H]2O

Standard InChI:  InChI=1S/C32H30O14/c1-11-10-17-21(27(39)22-14(33)6-8-18(35)31(22,46-17)29(41)43-3)25(37)19(11)13-5-7-16-20(24(13)36)26(38)23-15(34)9-12(2)28(40)32(23,45-16)30(42)44-4/h5,7,10,12,18,28,33-37,40H,6,8-9H2,1-4H3/t12-,18+,28+,31-,32+/m0/s1

Standard InChI Key:  OZRXTHHVZWYBLI-RYGOELPRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4204125

   ---

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: 638.58

Molecular Weight (Monoisotopic): 638.1636

AlogP: 2.23

#Rotatable Bonds: 3

Polar Surface Area: 226.58

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.29

CX Basic pKa: ┄

CX LogP: 2.40

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: 1.77

References

1. Wu G, Qi X, Mo X, Yu G, Wang Q, Zhu T, Gu Q, Liu M, Li J, Li D..  (2018)  Structure-based discovery of cytotoxic dimeric tetrahydroxanthones as potential topoisomerase I inhibitors from a marine-derived fungus.,  148  [PMID:29466776] [10.1016/j.ejmech.2018.02.041]

2. Wu G, Qi X, Mo X, Yu G, Wang Q, Zhu T, Gu Q, Liu M, Li J, Li D..  (2018)  Structure-based discovery of cytotoxic dimeric tetrahydroxanthones as potential topoisomerase I inhibitors from a marine-derived fungus.,  148  [PMID:29466776] [10.1016/j.ejmech.2018.02.041]

Source

Source(1):

• Scientific Literature