ID: ALA3235841

Max Phase: Preclinical

Molecular Formula: C41H62O14

Molecular Weight: 778.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6C(=O)O[C@@H]7CO[C@]8(C)OC=C(CC[C@@H]65)[C@H]78)C4)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21+,22+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-/m0/s1

Standard InChI Key:  UTQDRWSHVALSEO-VNVYXMEHSA-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: 778.93

Molecular Weight (Monoisotopic): 778.4140

AlogP: 4.03

#Rotatable Bonds: 8

Polar Surface Area: 159.06

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.14

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.27

Np Likeness Score: 2.34

References

1. Yue GG, Chan KM, To MH, Cheng L, Fung KP, Leung PC, Lau CB..  (2014)  Potent airway smooth muscle relaxant effect of cynatratoside B, a steroidal glycoside isolated from Cynanchum stauntonii.,  77  (4): [PMID:24761833] [10.1021/np4008969]

Source

Source(1):

• Scientific Literature