Summary

IMPPAT Phytochemical identifier: IMPHY000770

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)-18'-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-1,4',6',12',17',17'-hexamethylspiro[6-oxabicyclo[3.1.0]hexane-4,8'-9-oxahexacycl

Synonymous chemical names:
3-o-acetyl-23-epi-26-deoxyactein, 3-o-acetylactein

External chemical identifiers:
CID:46881251, ChEMBL:CHEMBL1077046, ZINC:ZINC000095549005

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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](C2)O[C@@]2(C[C@H]1C)CC[C@]1([C@@H]2O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)C)O

InChI:
InChI=1S/C40H60O10/c1-20-15-40(14-13-36(7)33(40)50-36)49-24-16-35(6)26-10-9-25-34(4,5)27(48-32-30(44)31(47-22(3)42)23(43)18-45-32)11-12-38(25)19-39(26,38)17-28(46-21(2)41)37(35,8)29(20)24/h20,23-33,43-44H,9-19H2,1-8H3/t20-,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,35+,36+,37-,38-,39+,40-/m1/s1

InChIKey:
ZFGRVWJBDIFZRK-QNDJKQGNSA-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]C5)O[C@@]C[C@H]6C)))CC[C@][C@@H]5O3))C)))))))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))OC=O)C))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC34CC35CCC3C6CCC7(CCC8OC87)OC6CC3C5CCC4C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC34CC35CCC3C6CCC7(CCC8OC87)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: 3.171

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Chemical structure download