Summary

IMPPAT Phytochemical identifier: IMPHY008456

Phytochemical name: Jaeskeanin

Synonymous chemical names:
jaeskeanin

External chemical identifiers:
CID:10237282, ZINC:ZINC000005527817

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Chemical structure information

SMILES:
Oc1ccc(cc1)C(=O)O[C@H]1C[C@@]2(C)O[C@H]2C[C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C

InChI:
InChI=1S/C22H30O5/c1-13(2)22(25)10-9-20(3)12-17-21(4,27-17)11-16(18(20)22)26-19(24)14-5-7-15(23)8-6-14/h5-8,13,16-18,23,25H,9-12H2,1-4H3/t16-,17-,18+,20+,21+,22+/m0/s1

InChIKey:
NZRACXOBLXBSFK-IVDWBNGSSA-N

DeepSMILES:
Occcccc6))C=O)O[C@H]C[C@@]C)O[C@H]3C[C@@][C@@H]8[C@@]O)CC5))CC)C))))C

Functional groups:
CO, C[C@@H]1O[C@@]1(C)C, cC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2OC2CC2CCCC21)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2OC2CC2CCCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CC2CC2CCCC21)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Daucane sesquiterpenoids

NP-Likeness score: 2.435

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Chemical structure download