Summary

IMPPAT Phytochemical identifier: IMPHY003452

Phytochemical name: Microstegiol

Synonymous chemical names:
microstegiol

External chemical identifiers:
CID:403772, ChEMBL:CHEMBL3814422, ZINC:ZINC000006041528, MolPort-039-338-877

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Chemical structure information

SMILES:
CC(C1=Cc2ccc(c3c2[C@@](C1=O)(O)C(C)(C)CCC3)C)C

InChI:
InChI=1S/C20H26O2/c1-12(2)16-11-14-9-8-13(3)15-7-6-10-19(4,5)20(22,17(14)15)18(16)21/h8-9,11-12,22H,6-7,10H2,1-5H3/t20-/m0/s1

InChIKey:
KIXMQGXACFNMEM-FQEVSTJZSA-N

DeepSMILES:
CCC=Ccccccc6[C@@]C%10=O))O)CC)C)CCC7)))))))C)))))))C

Functional groups:
CO, cC=C(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2cccc3c2C1CCCC3

Scaffold Graph/Node level:
OC1CCC2CCCC3CCCCC1C32

Scaffold Graph level:
CC1CCC2CCCC3CCCCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Secoabietane diterpenoids

NP-Likeness score: 1.894

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Chemical structure download