Pentactaside B

ID: ALA4848624

Chembl Id: CHEMBL4848624

PubChem CID: 164612081

Max Phase: Preclinical

Molecular Formula: C53H81NaO24S

Molecular Weight: 1135.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC[C@@H]4C(=CCC5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@]2(C)CC(=O)[C@@H]31.[Na+]

Standard InChI:  InChI=1S/C53H82O24S.Na/c1-23(2)11-10-16-52(8)43-27(55)19-51(7)26-12-13-31-49(4,5)32(15-17-50(31,6)25(26)14-18-53(43,51)48(63)76-52)72-47-42(34(58)30(22-69-47)77-78(64,65)66)75-45-36(60)35(59)39(24(3)70-45)73-44-37(61)40(28(56)21-68-44)74-46-38(62)41(67-9)33(57)29(20-54)71-46;/h12,24-25,28-47,54,56-62H,1,10-11,13-22H2,2-9H3,(H,64,65,66);/q;+1/p-1/t24-,25-,28-,29-,30-,31?,32+,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-;/m1./s1

Standard InChI Key:  IQBHBJBJMUFBDP-AQWCCBPRSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1135.28

Molecular Weight (Monoisotopic): 1134.4917

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. Yang WS, Qi XR, Xu QZ, Yuan CH, Yi YH, Tang HF, Shen L, Han H..  (2021)  A new sulfated triterpene glycoside from the sea cucumber Colochirus quadrangularis, and evaluation of its antifungal, antitumor and immunomodulatory activities.,  41  [PMID:34000508] [10.1016/j.bmc.2021.116188]

Source

Source(1):

• Scientific Literature