Summary

IMPPAT Phytochemical identifier: IMPHY004092

Phytochemical name: Darutigenol

Synonymous chemical names:
7-darutene-3,17,18-triol (darutigenol), darutigenol

External chemical identifiers:
CID:3037565, ChEMBL:CHEMBL1076911, ZINC:ZINC000033754089, SureChEMBL:SCHEMBL10246714, MolPort-035-705-936

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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)CC[C@H](C1(C)C)O)O

InChI:
InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1

InChIKey:
NCAZLDCEJHFJDT-KHKZNYETSA-N

DeepSMILES:
OC[C@@H][C@@]C)CC[C@@H]C=C6)CC[C@H][C@@]6C)CC[C@H]C6C)C))O)))))))))))))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: 3.496

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Chemical structure download