ID: ALA510581

Max Phase: Preclinical

Molecular Formula: C44H54O14

Molecular Weight: 806.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC[C@@]6(CO)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C44H54O14/c1-39(2)10-12-43(38(55)56)13-11-41(4)22(23(43)16-39)6-7-27-40(3)17-26(48)35-44(18-45,28(40)8-9-42(27,41)5)19-57-36(53)20-14-24(46)31(49)33(51)29(20)30-21(37(54)58-35)15-25(47)32(50)34(30)52/h6,14-15,23,26-28,35,45-52H,7-13,16-19H2,1-5H3,(H,55,56)/t23-,26+,27+,28+,35-,40+,41+,42+,43-,44-/m0/s1

Standard InChI Key:  USPKAGJBZAFJHG-AVURIQHPSA-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: 806.90

Molecular Weight (Monoisotopic): 806.3514

AlogP: 6.09

#Rotatable Bonds: 2

Polar Surface Area: 251.74

Molecular Species: ACID

HBA: 13

HBD: 9

#RO5 Violations: 4

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 4.74

CX Basic pKa:

CX LogP: 5.40

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.09

Np Likeness Score: 2.48

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