ID: ALA218913

Max Phase: Preclinical

Molecular Formula: C46H76O18

Molecular Weight: 917.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@]1(CC[C@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C

Standard InChI:  InChI=1S/C46H76O18/c1-20(17-47)9-14-46(57-6)21(2)31-28(64-46)16-27-25-8-7-23-15-24(10-12-44(23,4)26(25)11-13-45(27,31)5)59-43-40(63-41-37(55)35(53)32(50)22(3)58-41)39(34(52)30(19-49)61-43)62-42-38(56)36(54)33(51)29(18-48)60-42/h7,20-22,24-43,47-56H,8-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,41-,42-,43-,44-,45-,46+/m0/s1

Standard InChI Key:  YDURWQJGBGEELH-PDGQMJSTSA-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: 917.10

Molecular Weight (Monoisotopic): 916.5032

AlogP: -0.18

#Rotatable Bonds: 13

Polar Surface Area: 276.14

Molecular Species: NEUTRAL

HBA: 18

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: 0.14

CX LogD: 0.14

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.11

Np Likeness Score: 2.39

References

1. Hou S, Xu P, Zhou L, Yu D, Lei P..  (2006)  Synthesis and antitumor activity of icogenin and its analogue.,  16  (9): [PMID:16480873] [10.1016/j.bmcl.2006.01.074]

Source

Source(1):

• Scientific Literature