Summary

IMPPAT Phytochemical identifier: IMPHY014592

Phytochemical name: 7beta-Hydroxyfagonene

Synonymous chemical names:
7β-hydroxyfagonene

External chemical identifiers:
CID:101672365, ZINC:ZINC000238771324

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Chemical structure information

SMILES:
OC[C@H]([C@@]1(C)CC[C@]2([C@H](C1)[C@@H](O)C[C@]1([C@@H]2CCC=C1C)C)C)O

InChI:
InChI=1S/C20H34O3/c1-13-6-5-7-16-19(3)9-8-18(2,17(23)12-21)10-14(19)15(22)11-20(13,16)4/h6,14-17,21-23H,5,7-12H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-/m1/s1

InChIKey:
HMVFDPGLOYWHCR-MXURRZRCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3CCCCC3C2CC1

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: Erythroxylane diterpenoids

NP-Likeness score: 3.168

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Chemical structure download