Summary

IMPPAT Phytochemical identifier: IMPHY003454

Phytochemical name: 23-O-acetylshengmanol xyloside

Synonymous chemical names:
23-o-acetylshengmanol xyloside

External chemical identifiers:
CID:399180

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Chemical structure information

SMILES:
CC(=O)O[C@@H]([C@@H]1OC1(C)C)C[C@H]([C@H]1C(=O)[C@@H]([C@@]2([C@]1(C)CC[C@@]13C2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC1OCC(C(C1O)O)O)C)O)C

InChI:
InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20?,21-,22+,23?,24+,25+,26?,28?,29+,30+,31?,34-,35-,36-,37+/m1/s1

InChIKey:
IHEJMZHKJYHVFF-QBTGIYHESA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]OC3C)C))))C[C@H][C@H]C=O)[C@@H][C@@][C@]5C)CC[C@]C6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))OCOCCCC6O))O))O))))))))))))))))))C))O))))C

Functional groups:
CC(=O)OC, CC(C)=O, CC1(C)O[C@H]1C, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC34CC35CCC(OC3CCCCO3)CC5CCC24)C1CCCC1CO1

Scaffold Graph/Node level:
OC1CC2C(CCC34CC35CCC(OC3CCCCO3)CC5CCC24)C1CCCC1CO1

Scaffold Graph level:
CC1CC2C(CCC34CC35CCC(CC3CCCCC3)CC5CCC24)C1CCCC1CC1

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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: 2.956

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Chemical structure download