Philinopside B

ID: ALA4872537

Chembl Id: CHEMBL4872537

PubChem CID: 164623034

Max Phase: Preclinical

Molecular Formula: C55H84Na3O28S2+

Molecular Weight: 1259.40

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]7OS(=O)(=O)[O-])[C@H](O)[C@H]6O)CC[C@@]54C)[C@]2(C)C[C@H](OC(C)=O)[C@@H]31.[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C55H86O28S2.3Na/c1-24(2)12-11-17-54(9)45-30(75-26(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(64)81-54)77-48-43(36(60)32(23-73-48)82-84(65,66)67)80-46-38(62)37(61)40(25(3)74-46)78-49-44(83-85(68,69)70)41(29(58)22-72-49)79-47-39(63)42(71-10)35(59)31(21-56)76-47;;;/h13,25,27,29-49,56,58-63H,1,11-12,14-23H2,2-10H3,(H,65,66,67)(H,68,69,70);;;/q;3*+1/p-2/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:  XCOWVQHHSMVDJR-KZHVOLAFSA-L

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: 1259.40

Molecular Weight (Monoisotopic): 1258.4747

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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