ID: ALA507469

Max Phase: Preclinical

Molecular Formula: C44H70O17

Molecular Weight: 871.03

Molecule Type: Small molecule

Representations

Synonyms (1): schidigera-saponin A1
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1CC[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[C@]3(C)[C@H]1[C@@H]2C

Standard InChI:  InChI=1S/C44H70O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-36(53)34(51)32(49)28(15-45)57-40)37(33(50)29(16-46)58-41)59-39-35(52)31(48)26(47)18-54-39/h20-41,45-53H,1,5-18H2,2-4H3/t20-,21+,22-,23+,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:  OKXQHXAEZMQAFY-JJUWOZROSA-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: 871.03

Molecular Weight (Monoisotopic): 870.4613

AlogP: -0.17

#Rotatable Bonds: 8

Polar Surface Area: 255.91

Molecular Species: NEUTRAL

HBA: 17

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.90

CX Basic pKa:

CX LogP: 0.38

CX LogD: 0.38

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.11

Np Likeness Score: 2.47

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