Summary

IMPPAT Phytochemical identifier: IMPHY000672

Phytochemical name: Actein

Synonymous chemical names:
actein

External chemical identifiers:
CID:10032468, ChEMBL:CHEMBL3391990, ChEBI:70241, ZINC:ZINC000095627840, FDASRS:I14QO4LW9V, SureChEMBL:SCHEMBL12311788, MolPort-001-740-463

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1

InChIKey:
NEWMWGLPJQHSSQ-PSDKAYTQSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)C[C@@]O[C@H]6C9)))O[C@@H][C@@][C@H]5O3))C))O))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)OC, CO, CO[C@H](C)OC, C[C@]12O[C@H]1[C@](C)(OC)O[C@@H]2O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC34CC35CCC3C6CCC7(OCC8OC87)OC6CC3C5CCC4C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC34CC35CCC3C6CCC7(CCC8CC87)CC6CC3C5CCC4C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 3.317

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Chemical structure download