ID: ALA494494

Max Phase: Preclinical

Molecular Formula: C36H31ClO14

Molecular Weight: 686.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c2O

Standard InChI:  InChI=1S/C36H30O14.ClH/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42;/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2;1H/t23-,30-,33+,34-,35?,36?;/m1./s1

Standard InChI Key:  TWINXQOIPPMCNN-NSKSLCFTSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 686.62

Molecular Weight (Monoisotopic): 686.1636

AlogP: -0.01

#Rotatable Bonds: 5

Polar Surface Area: 262.74

Molecular Species: NEUTRAL

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.54

CX Basic pKa:

CX LogP: 2.80

CX LogD: 2.52

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: 1.61

References

1. Shin KH, Woo WS, Lim SS, Shim CS, Chung HS, Kennelly EJ, Kinghorn AD.  (1997)  Elgonica-Dimers A and B, Two Potent Alcohol Metabolism Inhibitory Constituents of Aloe arborescens ,  60  (11): [10.1021/np9703104]

Source

Source(1):

• Scientific Literature