Summary

IMPPAT Phytochemical identifier: IMPHY010278

Phytochemical name: [(1S,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.

Synonymous chemical names:
23-epi-26-deoxyactein

External chemical identifiers:
CID:44418833, ChEMBL:CHEMBL387163, ZINC:ZINC000049781953

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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)OC[C@]1([C@@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30+,32+,33+,34-,35-,36+,37-/m1/s1

InChIKey:
GCMGJWLOGKSUGX-KKGXZNBCSA-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)))OC[C@][C@@H]5O3))C)))))))))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@]12CO[C@](C)(OC)[C@H]1O2

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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: 3.372

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Chemical structure download