ID: ALA4534212

Max Phase: Preclinical

Molecular Formula: C40H30O16

Molecular Weight: 766.66

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C40H30O16/c1-17(41)50-24-9-6-22(7-10-24)39-37(38(49)35-26(46)13-25(51-18(2)42)14-32(35)56-39)36-33(54-21(5)45)16-28(48)34-27(47)15-30(55-40(34)36)23-8-11-29(52-19(3)43)31(12-23)53-20(4)44/h6-16,37,39,46,48H,1-5H3

Standard InChI Key:  DYISCPPMYSWRMD-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: 766.66

Molecular Weight (Monoisotopic): 766.1534

AlogP: 5.60

#Rotatable Bonds: 8

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: 4.50

CX LogD: 3.81

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.14

Np Likeness Score: 1.14

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