ID: ALA1171250

Max Phase: Preclinical

Molecular Formula: C53H86O21

Molecular Weight: 1059.25

Molecule Type: Small molecule

Representations

Synonyms (1): Ciwujianoside C3
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C53H86O21/c1-23-32(56)35(59)39(63)45(69-23)73-42-27(20-54)70-43(41(65)37(42)61)68-22-28-34(58)36(60)40(64)46(71-28)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-38(62)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-18-53/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,50-,51+,52+,53-/m0/s1

Standard InChI Key:  XPZZGRWYXQODIS-SEHMIGTGSA-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: 1059.25

Molecular Weight (Monoisotopic): 1058.5662

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Jiang W, Li W, Han L, Liu L, Zhang Q, Zhang S, Nikaido T, Koike K..  (2006)  Biologically active triterpenoid saponins from Acanthopanax senticosus.,  69  (11): [PMID:17125224] [10.1021/np060195+]

2. Fu Q, Zan K, Zhao M, Zhou S, Shi S, Jiang Y, Tu P..  (2010)  Triterpene saponins from Clematis chinensis and their potential anti-inflammatory activity.,  73  (7): [PMID:20540535] [10.1021/np100057y]

3. Ge YW, Tohda C, Zhu S, He YM, Yoshimatsu K, Komatsu K..  (2016)  Effects of Oleanane-Type Triterpene Saponins from the Leaves of Eleutherococcus senticosus in an Axonal Outgrowth Assay.,  79  (7): [PMID:27400231] [10.1021/acs.jnatprod.6b00329]

4. Li HN, Liu Y, Zhang ZP, Wang ZP, Hao JZ, Li FR, Fan ZF, Zou LB, Cheng MS..  (2018)  Synthesis, biological evaluation and structure-activity relationship studies of hederacolchiside E and its derivatives as potential anti-Alzheimer agents.,  143  [PMID:29202401] [10.1016/j.ejmech.2017.11.040]

Source

Source(1):

• Scientific Literature