ID: ALA4470415

Max Phase: Preclinical

Molecular Formula: C50H50O16

Molecular Weight: 906.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(=O)Oc1ccc(C2Oc3cc(OC(=O)CCC)cc(O)c3C(=O)C2c2c(OC(=O)CCC)cc(O)c3c(=O)cc(-c4ccc(OC(=O)CCC)c(OC(=O)CCC)c4)oc23)cc1

Standard InChI:  InChI=1S/C50H50O16/c1-6-11-39(54)60-29-19-16-27(17-20-29)49-47(48(59)45-31(51)23-30(24-37(45)66-49)61-40(55)12-7-2)46-38(64-43(58)15-10-5)26-33(53)44-32(52)25-35(65-50(44)46)28-18-21-34(62-41(56)13-8-3)36(22-28)63-42(57)14-9-4/h16-26,47,49,51,53H,6-15H2,1-5H3

Standard InChI Key:  ZWQBXMCOZWYXPE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 906.93

Molecular Weight (Monoisotopic): 906.3099

AlogP: 9.50

#Rotatable Bonds: 18

Polar Surface Area: 228.47

Molecular Species: NEUTRAL

HBA: 16

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.86

CX Basic pKa:

CX LogP: 10.22

CX LogD: 9.54

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: 0.89

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