Versixanthone K

ID: ALA4217878

PubChem CID: 145974762

Max Phase: Preclinical

Molecular Formula: C32H30O15

Molecular Weight: 654.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@]12Oc3c(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)ccc(O)c3C(=O)C1=C(O)C[C@H](CO)[C@H]2O

Standard InChI:  InChI=1S/C32H30O15/c1-11-8-16(35)21-25(39)20-18(46-31(21,27(11)40)29(42)44-2)7-5-13(23(20)37)14-4-6-15(34)19-24(38)22-17(36)9-12(10-33)28(41)32(22,30(43)45-3)47-26(14)19/h4-7,11-12,27-28,33-37,40-41H,8-10H2,1-3H3/t11-,12+,27+,28+,31+,32+/m0/s1

Standard InChI Key:  SCGVXFNZVOCVEN-JRDPMJDLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217878

   ---

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: 654.58

Molecular Weight (Monoisotopic): 654.1585

AlogP: 1.14

#Rotatable Bonds: 4

Polar Surface Area: 246.81

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.38

CX Basic pKa: ┄

CX LogP: 0.85

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.23

Np Likeness Score: 1.63

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]

Source

Source(1):

• Scientific Literature