Summary

IMPPAT Phytochemical identifier: IMPHY000576

Phytochemical name: Orobanchol

Synonymous chemical names:
orobanchol

External chemical identifiers:
CID:10665247, ChEMBL:CHEMBL2270919, ZINC:ZINC000103279087, SureChEMBL:SCHEMBL13857704

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H](/C/1=CO[C@@H]1OC(=O)C(=C1)C)[C@@H](C1=C2C(C)(C)CCC1)O

InChI:
InChI=1S/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13+,15-,16+/m1/s1

InChIKey:
CDBBMEYPRMUMTR-RZXXLYMMSA-N

DeepSMILES:
O=CO[C@H][C@@H]/C/5=CO[C@@H]OC=O)C=C5)C))))))))[C@@H]C=C5CC)C)CCC6))))))O

Functional groups:
CC(C)=C(C)C, CC1=C[C@H](O/C=C2CCOC2=O)OC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(OC=C2C(=O)OC3C4=C(CCCC4)CC23)O1

Scaffold Graph/Node level:
OC1CCC(OCC2C(O)OC3C4CCCCC4CC23)O1

Scaffold Graph level:
CC1CCC(CCC2C(C)CC3C4CCCCC4CC23)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 lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.489

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Chemical structure download