Summary

IMPPAT Phytochemical identifier: IMPHY002479

Phytochemical name: Jatamol B

Synonymous chemical names:
jatamol b

External chemical identifiers:
CID:101618011, ZINC:ZINC000015207073

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Chemical structure information

SMILES:
O=C(CC(O)(C)C)O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(=C)C

InChI:
InChI=1S/C20H32O3/c1-13(2)15-7-8-20(6)11-16(9-14(3)17(20)10-15)23-18(21)12-19(4,5)22/h15-17,22H,1,3,7-12H2,2,4-6H3/t15-,16+,17+,20+/m1/s1

InChIKey:
SXCVPGXYCJAUPB-YLAKUSLOSA-N

DeepSMILES:
O=CCCO)C)C)))O[C@H]CC=C)[C@H][C@@]C6)C)CC[C@H]C6)C=C)C

Functional groups:
C=C(C)C, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.694

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Chemical structure download