Summary

IMPPAT Phytochemical identifier: IMPHY012388

Phytochemical name: Resiniferonol

Synonymous chemical names:
resiniferonol

External chemical identifiers:
CID:162824, ChEMBL:CHEMBL521374, ChEBI:8810, ZINC:ZINC000004097943

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Chemical structure information

SMILES:
OCC1=C[C@H]2[C@@H](O)[C@@](O)(C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)C(=C)C

InChI:
InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1

InChIKey:
XJOIANWCBZYENR-IXUTXISSSA-N

DeepSMILES:
OCC=C[C@H][C@@H]O)[C@@]O)C[C@H][C@@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))O))C)))C=C)C

Functional groups:
C=C(C)C, CC(C)=CC, CC1=CCCC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C1CC=CC1CCCCC12

Scaffold Graph/Node level:
OC1CCC2C1CCCC1CCCCC12

Scaffold Graph level:
CC1CCC2C1CCCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Daphnane diterpenoids

NP-Likeness score: 3.274

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Chemical structure download