Summary

IMPPAT Phytochemical identifier: IMPHY011459

Phytochemical name: Jasmolactone B

Synonymous chemical names:
jasmolactone b, jasmolactone d

External chemical identifiers:
CID:11049569, ChEMBL:CHEMBL530342, ZINC:ZINC000042922772

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Chemical structure information

SMILES:
O=C1OC[C@H]([C@@H]2[C@H](C1)C(=CO[C@H]2O)C(=O)OCCc1ccc(c(c1)O)O)OCCc1ccc(c(c1)O)O

InChI:
InChI=1S/C26H28O11/c27-18-3-1-14(9-20(18)29)5-7-34-22-13-36-23(31)11-16-17(12-37-26(33)24(16)22)25(32)35-8-6-15-2-4-19(28)21(30)10-15/h1-4,9-10,12,16,22,24,26-30,33H,5-8,11,13H2/t16-,22-,24+,26-/m1/s1

InChIKey:
GJLGUDQPCIWEPW-MATHTASDSA-N

DeepSMILES:
O=COC[C@H][C@@H][C@H]C7)C=CO[C@H]6O))))C=O)OCCcccccc6)O))O))))))))))))OCCcccccc6)O))O

Functional groups:
COC, COC(=O)C1=CO[C@@H](O)CC1, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(C(=O)OCCc3ccccc3)=COCC2C(OCCc2ccccc2)CO1

Scaffold Graph/Node level:
OC1CC2C(C(O)OCCC3CCCCC3)COCC2C(OCCC2CCCCC2)CO1

Scaffold Graph level:
CC1CCC(CCCC2CCCCC2)C2CCCC(C(C)CCCC3CCCCC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Tyrosols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.59

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Chemical structure download