Summary

IMPPAT Phytochemical identifier: IMPHY001747

Phytochemical name: Kirenol

Synonymous chemical names:
kirenol

External chemical identifiers:
CID:15736732, ChEMBL:CHEMBL1089731, ZINC:ZINC000034733778, SureChEMBL:SCHEMBL19051009, MolPort-020-005-644

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Chemical structure information

SMILES:
OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@]1(C)CO)O

InChI:
InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1

InChIKey:
NRYNTARIOIRWAB-JPDRSCFKSA-N

DeepSMILES:
OC[C@@H][C@@]C)CC[C@@H]C=C6)CC[C@H][C@@]6C)C[C@H]O)C[C@@]6C)CO)))))))))))))))O

Functional groups:
CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.549

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Chemical structure download