Summary

IMPPAT Phytochemical identifier: IMPHY006812

Phytochemical name: Peregrinol

Synonymous chemical names:
peregrinol

External chemical identifiers:
CID:7092583, ChEBI:145550, ZINC:ZINC000004081326

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Chemical structure information

SMILES:
OC/C=C(/CC[C@@]1(O)[C@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C

InChI:
InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1

InChIKey:
XFADQGUJWIMYJI-UEHSRLBXSA-N

DeepSMILES:
OC/C=C/CC[C@@]O)[C@H]C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))C

Functional groups:
C/C=C(/C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Labdane diterpenoids

NP-Likeness score: 3.309

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Chemical structure download