Summary

IMPPAT Phytochemical identifier: IMPHY008206

Phytochemical name: Leonotinin

Synonymous chemical names:
leonotinin

External chemical identifiers:
CID:636934, ChEMBL:CHEMBL2036989, ZINC:ZINC000032296446

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@@]([C@@]1(C2)CO1)(O)CCc1cocc1

InChI:
InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1

InChIKey:
TYPXWADRUZBXSO-FHZWTMRJSA-N

DeepSMILES:
O=CO[C@H][C@H][C@]5C)CCC[C@]6C)[C@@][C@@]C%10)CO3)))O)CCccocc5

Functional groups:
CC(=O)OC, CO, C[C@]1(C)CO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3(CO3)C(CCc3ccoc3)C3CCCC1C23

Scaffold Graph/Node level:
OC1OC2CC3(CO3)C(CCC3CCOC3)C3CCCC1C23

Scaffold Graph level:
CC1CC2CC3(CC3)C(CCC3CCCC3)C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.153

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Chemical structure download