Summary

IMPPAT Phytochemical identifier: IMPHY005078

Phytochemical name: Nardosinone

Synonymous chemical names:
nardosinone

External chemical identifiers:
CID:168136, ChEMBL:CHEMBL1933702, ZINC:ZINC000070454234, MolPort-027-720-894

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Chemical structure information

SMILES:
O=C1C[C@H]2OOC([C@H]2[C@@]2(C1=CCC[C@H]2C)C)(C)C

InChI:
InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1

InChIKey:
KXGHHSIMRWPVQM-JWFUOXDNSA-N

DeepSMILES:
O=CC[C@H]OOC[C@H]5[C@@]C9=CCC[C@H]6C))))))C)))C)C

Functional groups:
CC=C(C)C(C)=O, COOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OOCC2C2CCCC=C12

Scaffold Graph/Node level:
OC1CC2OOCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Nardosinane sesquiterpenoids

NP-Likeness score: 3.479

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Chemical structure download