eclalbasaponin I

ID: ALA3343908

Chembl Id: CHEMBL3343908

Cas Number: 158511-59-2

PubChem CID: 10079039

Max Phase: Preclinical

Molecular Formula: C42H68O14

Molecular Weight: 796.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C42H68O14/c1-37(2)14-15-42(36(52)56-35-33(51)31(49)29(47)23(19-44)54-35)21(16-37)20-8-9-25-39(5)12-11-27(55-34-32(50)30(48)28(46)22(18-43)53-34)38(3,4)24(39)10-13-40(25,6)41(20,7)17-26(42)45/h8,21-35,43-51H,9-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42+/m0/s1

Standard InChI Key:  ZKMRZIYTCZLEAV-VVJIWJAZSA-N

Alternative Forms

1. Parent:

   

   ALA3343908

   Eclalbasaponin I

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

Calculated Properties

Molecular Weight: 796.99

Molecular Weight (Monoisotopic): 796.4609

AlogP: 1.29

#Rotatable Bonds: 6

Polar Surface Area: 236.06

Molecular Species: NEUTRAL

HBA: 14

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.90

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: ┄

Heavy Atoms: 56

QED Weighted: 0.10

Np Likeness Score: 2.62

References

1. Xi FM, Li CT, Han J, Yu SS, Wu ZJ, Chen WS..  (2014)  Thiophenes, polyacetylenes and terpenes from the aerial parts of Eclipata prostrate.,  22  (22): [PMID:25443644] [10.1016/j.bmc.2014.06.051]

2. Wang WW, Xu SH, Zhao YZ, Zhang C, Zhang YY, Yu BY, Zhang J..  (2017)  Microbial hydroxylation and glycosylation of pentacyclic triterpenes as inhibitors on tissue factor procoagulant activity.,  27  (4): [PMID:28109788] [10.1016/j.bmcl.2016.12.066]

Source

Source(1):

• Scientific Literature