Coloquadranoside A

ID: ALA4865518

Chembl Id: CHEMBL4865518

PubChem CID: 164624551

Max Phase: Preclinical

Molecular Formula: C55H85NaO25S

Molecular Weight: 1179.34

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)C[C@H](OC(C)=O)[C@@H]31.[Na+]

Standard InChI:  InChI=1S/C55H86O25S.Na/c1-24(2)12-11-17-54(9)45-30(73-26(4)57)20-53(8)28-13-14-33-51(5,6)34(16-18-52(33,7)27(28)15-19-55(45,53)50(65)79-54)75-49-44(36(60)32(23-71-49)80-81(66,67)68)78-47-38(62)37(61)41(25(3)72-47)76-46-39(63)42(29(58)22-70-46)77-48-40(64)43(69-10)35(59)31(21-56)74-48;/h13,25,27,29-49,56,58-64H,1,11-12,14-23H2,2-10H3,(H,66,67,68);/q;+1/p-1/t25-,27-,29-,30+,31-,32-,33?,34+,35-,36+,37-,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,52-,53+,54+,55-;/m1./s1

Standard InChI Key:  VLEVAPPXDMNRHP-QJKXBNOXSA-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: 1179.34

Molecular Weight (Monoisotopic): 1178.5179

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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