Philinopside A

ID: ALA4877855

Chembl Id: CHEMBL4877855

PubChem CID: 164626629

Max Phase: Preclinical

Molecular Formula: C55H85NaO25S

Molecular Weight: 1179.34

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](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+]

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;/h12-13,25,27,29-49,56,58-64H,11,14-23H2,1-10H3,(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:  WYLFYWCUVXWZSA-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

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