Summary

IMPPAT Phytochemical identifier: IMPHY014366

Phytochemical name: Borapetol B

Synonymous chemical names:
borapetol b

External chemical identifiers:
CID:21636044, ZINC:ZINC000146801264

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Chemical structure information

SMILES:
COC(=O)C1=C[C@H](O)C[C@@H]2[C@@]1(C)[C@@H](O)C[C@H]1[C@@]2(C)C[C@H](OC1=O)c1ccoc1

InChI:
InChI=1S/C21H26O7/c1-20-9-15(11-4-5-27-10-11)28-19(25)13(20)8-17(23)21(2)14(18(24)26-3)6-12(22)7-16(20)21/h4-6,10,12-13,15-17,22-23H,7-9H2,1-3H3/t12-,13+,15-,16-,17-,20+,21-/m0/s1

InChIKey:
WMFCEJSQHFTWJN-WLLNXKAUSA-N

DeepSMILES:
COC=O)C=C[C@H]O)C[C@@H][C@@]6C)[C@@H]O)C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5

Functional groups:
CO, COC(=O)C(C)=CC, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CCC1C=CCCC12

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.152

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Chemical structure download