Summary

IMPPAT Phytochemical identifier: IMPHY013375

Phytochemical name: Spicatanol

Synonymous chemical names:
spicatanol

External chemical identifiers:
CID:42630816, ChEMBL:CHEMBL467675, ZINC:ZINC000040880459

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Chemical structure information

SMILES:
O=C1O[C@H](C(=C1)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C)O

InChI:
InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,17-18,23H,5,8-9H2,1-4H3/b7-6+/t14-,17-,18+,20+/m0/s1

InChIKey:
KJASBNIUXGTDRP-GDJISRORSA-N

DeepSMILES:
O=CO[C@H]C=C5)/C=C/[C@H]C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C))))))O

Functional groups:
C/C=C/C1=CC(=O)O[C@H]1O, CC(C)=CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C=CC2C=CC(=O)C3CCCCC23)CO1

Scaffold Graph/Node level:
OC1CC(CCC2CCC(O)C3CCCCC23)CO1

Scaffold Graph level:
CC1CCC(CCC2CCC(C)C3CCCCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.279

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Chemical structure download