Philinopside E

ID: ALA4869926

Chembl Id: CHEMBL4869926

PubChem CID: 164619785

Max Phase: Preclinical

Molecular Formula: C55H84Na2O28S2

Molecular Weight: 1259.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC=C7[C@H]6CC[C@]68C(=O)O[C@@](C)(CCC=C(C)C)[C@H]6[C@@H](OC(C)=O)C[C@@]78C)C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)OC[C@H]2O)O[C@H](CO)[C@H]1O.[Na+].[Na+]

Standard InChI:  InChI=1S/C55H86O28S2.2Na/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)80-49-44(83-85(68,69)70)37(61)40(25(3)74-49)78-46-38(62)41(29(58)22-72-46)79-47-39(63)42(71-10)35(59)31(21-56)76-47;;/h12-13,25,27,29-49,56,58-63H,11,14-23H2,1-10H3,(H,65,66,67)(H,68,69,70);;/q;2*+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:  GEUZVICMXONVRK-QGYNWUHPSA-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