Galanolactone

PubChem CID: 11141699

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Compound Synonyms	Galanolactone, 115753-79-2, (+)-Galanolactone, 4FX4852TYQ, Galanolactone, (+)-, CHEMBL4520851, CHEBI:81135, (3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one, 2(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)-, HY-N3916, AKOS032948702, DA-63672, FS-10180, CS-0024450, C17498, Q754392, (3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[decalin-2,2'-oxirane]-1-yl]ethylidene]tetrahydrofuran-2-one, (3E)-DIHYDRO-3-(2-((1R,2S,4AS,8AS)-OCTAHYDRO-5,5,8A-TRIMETHYLSPIRO(NAPHTHALENE-2(1H),2'-OXIRAN)-1-YL)ETHYLIDENE)-2(3H)-FURANONE, 2(3H)-FURANONE, DIHYDRO-3-(2-(OCTAHYDRO-5,5,8A-TRIMETHYLSPIRO(NAPHTHALENE-2(1H),2'-OXIRAN)-1-YL)ETHYLIDENE)-, (1R-(1.ALPHA.(E),2.ALPHA.,4A.BETA.,8A.ALPHA.))-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCCC1CCC1C2CCCCC2CCC12CC2
Np Classifier Class	Labdane diterpenoids
Deep Smiles	O=COCC/C/5=CC[C@H][C@]CC[C@@H][C@]6C)CCCC6C)C)))))))))OC3
Heavy Atom Count	23.0
Classyfire Class	Lactones
Scaffold Graph Node Level	OC1OCCC1CCC1C2CCCCC2CCC12CO2
Classyfire Subclass	Gamma butyrolactones
Isotope Atom Count	0.0
Molecular Complexity	549.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	(3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	4.6
Gsk 4 400 Rule	False
Molecular Formula	C20H30O3
Scaffold Graph Node Bond Level	O=C1OCCC1=CCC1C2CCCCC2CCC12CO2
Prediction Swissadme	1.0
Inchi Key	MBPTXJNHCBXMBP-SDIIOJARSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.85
Logs	-5.12
Rotatable Bond Count	2.0
Logd	3.675
Synonyms	galanolactone
Esol Class	Moderately soluble
Functional Groups	C/C=C1CCOC1=O, C[C@]1(C)CO1
Compound Name	Galanolactone
Prediction Hob Swissadme	1.0
Exact Mass	318.219
Formal Charge	0.0
Monoisotopic Mass	318.219
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	318.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	True
Esol	-4.599333400000001
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
Smiles	C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C
Nring	4.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Diterpenoids

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Galanolactone

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Phytochemical Properties

Associated Connections 108

Plant Connections 108