Deoxygambogenin

ID: ALA4528043

Cas Number: 173614-93-2

PubChem CID: 10817397

Max Phase: Preclinical

Molecular Formula: C38H48O6

Molecular Weight: 600.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2

Standard InChI:  InChI=1S/C38H48O6/c1-21(2)11-10-12-24(7)14-16-26-31(39)27(15-13-22(3)4)34-30(32(26)40)33(41)28-19-25-20-29-36(8,9)44-37(35(25)42,18-17-23(5)6)38(28,29)43-34/h11,13-14,17,19,25,29,39-40H,10,12,15-16,18,20H2,1-9H3/b24-14+/t25-,29+,37+,38-/m1/s1

Standard InChI Key:  BYSLEZZCJZXNQG-FZHSXGHWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528043

   Deoxygambogenin

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 600.80

Molecular Weight (Monoisotopic): 600.3451

AlogP: 8.20

#Rotatable Bonds: 9

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.57

CX Basic pKa: ┄

CX LogP: 9.04

CX LogD: 8.81

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: 3.06

References

1. Ren Y, de Blanco EJC, Fuchs JR, Soejarto DD, Burdette JE, Swanson SM, Kinghorn AD..  (2019)  Potential Anticancer Agents Characterized from Selected Tropical Plants.,  82  (3): [PMID:30830783] [10.1021/acs.jnatprod.9b00018]

Source

Source(1):

• Scientific Literature