ID: ALA506600

Max Phase: Preclinical

Molecular Formula: C48H34O30

Molecular Weight: 1090.77

Molecule Type: Small molecule

Representations

Synonyms (1): Sanguiin H-2
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O)c1cc(O)c(O)c(Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC[C@H]2O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H]2OC3=O)c1

Standard InChI:  InChI=1S/C48H34O30/c49-18-2-13(3-19(50)31(18)57)43(67)76-40-39-28(74-48(78-45(69)15-6-22(53)33(59)23(54)7-15)41(40)77-44(68)14-4-20(51)32(58)21(52)5-14)11-72-46(70)16-9-25(56)35(61)37(63)29(16)30-17(47(71)75-39)10-27(36(62)38(30)64)73-26-8-12(42(65)66)1-24(55)34(26)60/h1-10,28,39-41,48-64H,11H2,(H,65,66)/t28-,39-,40+,41-,48+/m1/s1

Standard InChI Key:  FBXQZLGSWFPPRR-PIDGNOCJSA-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: 1090.77

Molecular Weight (Monoisotopic): 1090.1135

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kashiwada Y, Nonaka G, Nishioka I, Chang JJ, Lee KH..  (1992)  Antitumor agents, 129. Tannins and related compounds as selective cytotoxic agents.,  55  (8): [PMID:1431932] [10.1021/np50086a002]

Source

Source(1):

• Scientific Literature