ID: ALA503408

Max Phase: Preclinical

Molecular Formula: C44H70O18

Molecular Weight: 887.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3/t18?,19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44+/m0/s1

Standard InChI Key:  AADIIQJBIMAADJ-FPJHVOQKSA-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: 887.03

Molecular Weight (Monoisotopic): 886.4562

AlogP: -0.92

#Rotatable Bonds: 8

Polar Surface Area: 272.98

Molecular Species: NEUTRAL

HBA: 18

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.90

CX Basic pKa:

CX LogP: -0.02

CX LogD: -0.02

Aromatic Rings: 0

Heavy Atoms: 62

QED Weighted: 0.13

Np Likeness Score: 2.41

References

1. Miyakoshi M, Tamura Y, Masuda H, Mizutani K, Tanaka O, Ikeda T, Ohtani K, Kasai R, Yamasaki K..  (2000)  Antiyeast steroidal saponins from Yucca schidigera (Mohave yucca), a new anti-food-deteriorating agent.,  63  (3): [PMID:10757713] [10.1021/np9904354]

Source

Source(1):

• Scientific Literature