ID: ALA234215

Max Phase: Preclinical

Molecular Formula: C44H70O15

Molecular Weight: 839.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@@H](CO)C[C@H]7O)[C@@H](O)[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]1[C@@H]2C

Standard InChI:  InChI=1S/C44H70O15/c1-20-8-13-44(52-19-20)21(2)32-30(59-44)16-28-26-7-6-23-14-24(9-11-42(23,4)27(26)10-12-43(28,32)5)54-41-38(58-40-35(50)34(49)33(48)22(3)53-40)36(51)37(31(18-46)56-41)57-39-29(47)15-25(17-45)55-39/h6,20-22,24-41,45-51H,7-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28-,29+,30-,31-,32-,33+,34-,35-,36+,37-,38-,39-,40-,41+,42-,43-,44+/m0/s1

Standard InChI Key:  YDFNHEKPRRJRNH-CMFSKFKRSA-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: 839.03

Molecular Weight (Monoisotopic): 838.4715

AlogP: 1.88

#Rotatable Bonds: 8

Polar Surface Area: 215.45

Molecular Species: NEUTRAL

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa:

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.17

Np Likeness Score: 2.76

References

1. Zhang XF, Cui Y, Huang JJ, Zhang YZ, Nie Z, Wang LF, Yan BZ, Tang YL, Liu Y..  (2007)  Immuno-stimulating properties of diosgenyl saponins isolated from Paris polyphylla.,  17  (9): [PMID:17350838] [10.1016/j.bmcl.2007.02.039]

Source

Source(1):

• Scientific Literature