Summary

IMPPAT Phytochemical identifier: IMPHY002184

Phytochemical name: Margocilin

Synonymous chemical names:
margocilin

External chemical identifiers:
CID:101529198, ZINC:ZINC000013480895

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Chemical structure information

SMILES:
CC(c1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CC[C@@H](C3(C)C)O)C

InChI:
InChI=1S/C20H28O3/c1-11(2)12-8-13-14(9-15(12)21)20(5)7-6-18(23)19(3,4)17(20)10-16(13)22/h8-9,11,17-18,21,23H,6-7,10H2,1-5H3/t17-,18-,20+/m0/s1

InChIKey:
UXBNUAGRXXTYEY-CMKODMSKSA-N

DeepSMILES:
CCcccC=O)C[C@@H][C@]c6cc%10O))))C)CC[C@@H]C6C)C))O)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: Podocarpane diterpenoids

NP-Likeness score: 2.58

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Chemical structure download