Summary

IMPPAT Phytochemical identifier: IMPHY000028

Phytochemical name: Galanolactone

Synonymous chemical names:
galanolactone

External chemical identifiers:
CID:11141699, ChEMBL:CHEMBL4520851, ChEBI:81135, ZINC:ZINC000033831303, MolPort-035-705-926

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Chemical structure information

SMILES:
O=C1OCC/C/1=CC[C@H]1[C@]2(CC[C@@H]3[C@]1(C)CCCC3(C)C)OC2

InChI:
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1

InChIKey:
MBPTXJNHCBXMBP-SDIIOJARSA-N

DeepSMILES:
O=COCC/C/5=CC[C@H][C@]CC[C@@H][C@]6C)CCCC6C)C)))))))))OC3

Functional groups:
C/C=C1CCOC1=O, C[C@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC1=CCC1C2CCCCC2CCC12CO2

Scaffold Graph/Node level:
OC1OCCC1CCC1C2CCCCC2CCC12CO2

Scaffold Graph level:
CC1CCCC1CCC1C2CCCCC2CCC12CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.055

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Chemical structure download