Summary

IMPPAT Phytochemical identifier: IMPHY005184

Phytochemical name: Margocin

Synonymous chemical names:
margocin

External chemical identifiers:
CID:21632833, ZINC:ZINC000013302431

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2ccc(c1)C(C)C)C

InChI:
InChI=1S/C20H26O2/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(3,4)18(22)8-9-20(15,17)5/h6-7,10,12,17H,8-9,11H2,1-5H3/t17-,20+/m0/s1

InChIKey:
RELOVHBDDSYXLX-FXAWDEMLSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CC=O)cc6cccc6)CC)C))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2c3ccccc3C(=O)CC2C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1CCCCC12

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1CCCCC12

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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: Abietane diterpenoids, Podocarpane diterpenoids

NP-Likeness score: 2.142

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Chemical structure download