Summary

IMPPAT Phytochemical identifier: IMPHY014522

Phytochemical name: Boerhavilanostenyl benzoate

Synonymous chemical names:
boerhavilanostenyl benzoate

External chemical identifiers:
CID:100933429

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC(CCC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@H]2[C@H]3CC=C3[C@]2(C)CCC(=O)C3(C)C)C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)c1ccccc1)O)O

InChI:
InChI=1S/C43H64O8/c1-26(25-49-39-36(47)35(46)37(32(24-44)50-39)51-38(48)28-14-9-8-10-15-28)12-11-13-27(2)29-18-22-43(7)31-16-17-33-40(3,4)34(45)20-21-41(33,5)30(31)19-23-42(29,43)6/h8-10,14-15,17,26-27,29-32,35-37,39,44,46-47H,11-13,16,18-25H2,1-7H3/t26?,27-,29-,30-,31-,32-,35-,36-,37-,39-,41-,42-,43+/m1/s1

InChIKey:
YSZPGWVKMANYKI-MVNUZQNRSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@H][C@H]6CC=C[C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C))))[C@@H][C@H][C@@H]6OC=O)cccccc6)))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(=CCC3C2CCC2C(CCCCCCOC4CCC(OC(=O)c5ccccc5)CO4)CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCC(CCCCCCOC5CCC(OC(O)C6CCCCC6)CO5)C4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCC(CCCCCCCC5CCC(CC(C)C6CCCCC6)CC5)C4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 2.276

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Chemical structure download