ID: ALA508660

Max Phase: Preclinical

Molecular Formula: C55H36O30

Molecular Weight: 1176.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OC[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@H]3OC(=O)C5C4=C(O)C(=O)C54Oc5cc(O)c6c(c5[C@H]34)O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C6)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

Standard InChI:  InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2/t21-,23+,32+,33?,44+,46+,47-,48-,55?/m0/s1

Standard InChI Key:  GCVPUYDXNUQSNY-GNLGHBNBSA-N

Molecule Features

Natural Product: Yes

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: 1176.86

Molecular Weight (Monoisotopic): 1176.1291

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