Summary

IMPPAT Phytochemical identifier: IMPHY003342

Phytochemical name: Nimolinin

Synonymous chemical names:
nimolinin

External chemical identifiers:
CID:180429

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Chemical structure information

SMILES:
O=C1C[C@@]2(O)C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C

InChI:
InChI=1S/C20H28O3/c1-12(2)13-9-14-15(10-16(13)21)19(5)8-6-7-18(3,4)20(19,23)11-17(14)22/h9-10,12,21,23H,6-8,11H2,1-5H3/t19-,20-/m1/s1

InChIKey:
WOSMVRQDGSGWRR-WOJBJXKFSA-N

DeepSMILES:
O=CC[C@@]O)CC)C)CCC[C@@]6cc%10ccCC)C))cc6)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: Abietane diterpenoids

NP-Likeness score: 1.926

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Chemical structure download