Summary

IMPPAT Phytochemical identifier: IMPHY013613

Phytochemical name: Hernandolinol

Synonymous chemical names:
hernandolinol

External chemical identifiers:
CID:101316777

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Chemical structure information

SMILES:
COC1=C(OC)[C@@]23C(CC1O)(CCN3C)c1c(CC2)ccc(c1O)OC

InChI:
InChI=1S/C20H27NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,13,22-23H,7-11H2,1-4H3/t13?,19?,20-/m1/s1

InChIKey:
LZOBTQFAAZQLPU-KJXRMHRDSA-N

DeepSMILES:
COC=COC))[C@]CCC6O)))CCN5C))))ccCC6))cccc6O))OC

Functional groups:
CN(C)C, CO, COC(C)=C(C)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCc4ccccc4C2(CC1)CCN3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCCCC21CCN3

Scaffold Graph level:
C1CCC2C(C1)CCC13CCCCC21CCC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Hasubanan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Hasubanan alkaloids

NP-Likeness score: 2.323

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Chemical structure download