ID: ALA447115

Max Phase: Preclinical

Molecular Formula: C45H74O18

Molecular Weight: 903.07

Molecule Type: Small molecule

Representations

Synonyms (1): 25(S) Schidigera-Saponin D3
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H]1CC[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]7O[C@H](CO)[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[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+/m0/s1

Standard InChI Key:  DKEFDSJGKPNAQN-NGVNIMBESA-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: 903.07

Molecular Weight (Monoisotopic): 902.4875

AlogP: -0.73

#Rotatable Bonds: 9

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: 11.88

CX Basic pKa:

CX LogP: 0.02

CX LogD: 0.02

Aromatic Rings: 0

Heavy Atoms: 63

QED Weighted: 0.13

Np Likeness Score: 2.08

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