Summary

IMPPAT Phytochemical identifier: IMPHY002183

Phytochemical name: Margocinin

Synonymous chemical names:
margocinin

External chemical identifiers:
CID:101529197

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Chemical structure information

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

InChI:
InChI=1S/C20H26O4/c1-11(10-21)12-7-13-14(8-15(12)22)20(4)6-5-18(24)19(2,3)17(20)9-16(13)23/h7-8,11,17,21-22H,5-6,9-10H2,1-4H3/t11?,17-,20+/m0/s1

InChIKey:
WIKUREAQNLQTSC-KCBBYMOVSA-N

DeepSMILES:
OCCcccC=O)C[C@@H][C@]c6cc%10O))))C)CCC=O)C6C)C))))))))))))C

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

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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: 2.82

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Chemical structure download