Summary

IMPPAT Phytochemical identifier: IMPHY013232

Phytochemical name: Heudelotine

Synonymous chemical names:
heudelotinone

External chemical identifiers:
CID:14779669, ZINC:ZINC000012153305, MolPort-035-705-814

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Chemical structure information

SMILES:
Oc1cc2C=C3C=CC(=O)C([C@@H]3CCc2cc1C)(C)C

InChI:
InChI=1S/C18H20O2/c1-11-8-12-4-6-15-13(9-14(12)10-16(11)19)5-7-17(20)18(15,2)3/h5,7-10,15,19H,4,6H2,1-3H3/t15-/m1/s1

InChIKey:
CGDLYSDMNSOBAM-OAHLLOKOSA-N

DeepSMILES:
OcccC=CC=CC=O)C[C@@H]6CCc%11cc%15C)))))))C)C

Functional groups:
cC=C1C=CC(=O)CC1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=Cc3ccccc3CCC2C1

Scaffold Graph/Node level:
OC1CCC2CC3CCCCC3CCC2C1

Scaffold Graph level:
CC1CCC2CC3CCCCC3CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Podocarpane diterpenoids

NP-Likeness score: 2.274

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Chemical structure download