Summary

IMPPAT Phytochemical identifier: IMPHY006808

Phytochemical name: Longikaurin A

Synonymous chemical names:
longikaurin a

External chemical identifiers:
CID:102117144, ChEMBL:CHEMBL3823566, ZINC:ZINC000085511451

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Chemical structure information

SMILES:
C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C

InChI:
InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11-,12-,13+,15+,16-,18+,19-,20+/m0/s1

InChIKey:
PSVHVXLCVSKJGM-MHRDNBEJSA-N

DeepSMILES:
C=C[C@@H]CC[C@@H][C@]C7=O))[C@@H]6O))[C@]O)OC[C@]6CCCC[C@H]6[C@@H]%10O)))C)C

Functional groups:
C=C(C)C(C)=O, CO, CO[C@@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2

Scaffold Graph/Node level:
CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C

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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: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.854

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Chemical structure download