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Dehydrocostus lactone, (-)-

PubChem CID: 73174

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Compound Synonyms Dehydrocostus lactone, 477-43-0, dehydrocostuslactone, Epiligulyl oxide, (-)-dehydrocostus lactone, 71TRF5K040, (-)-dehydrocostuslactone, COSTUS LACTONE, DEHYDRO-, CHEBI:244418, Azuleno[4,5-b]furan-2(3H)-one,decahydro-3,6,9-tris(methylene)-, (3aS,6aR,9aR,9bS)-3,6,9-trimethylenedecahydroazuleno[4,5-b]furan-2(3H)-one, DEHYDROCOSTUS LACTONE, (-)-, (3aS,6aR,9aR,9bS)-decahydro-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one, (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one, (3aR,6aS,9aS,9bR)-3,6,9-tris(methylidene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione, (3aS,6aR,9aR,9bS)-3,6,9-Trimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one, Guaia-4(15),10(14),11(13)-trien-12-oic acid, 6alpha-hydroxy-, gamma-lactone, AZULENO(4,5-B)FURAN-2(3H)-ONE, DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS,6AR,9AR,9BS)-, Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3a.alpha.,6a.alpha.,9a.alpha.,9b.beta.))-, UNII-71TRF5K040, 16836-47-8, (-)-Dehydrocostus lactone, Epiligulyl oxide, (3as,6ar,9ar,9bs)-3,6,9-trimethylidenedecahydroazuleno[4,5-b]furan-2(3h)-one, Dehydrocostus-Lactone, CHEMBL88985, SCHEMBL699070, Dehydrocostus Lactone (Standard), HY-N0591R, DTXSID80891554, Dehydro-costus lactone (6CI,7CI), HY-N0591, BDBM50370831, s3615, AKOS015896789, CCG-208469, CS-3636, FD10128, FD59589, Dehydrocostus lactone, >=98% (HPLC), NCGC00385838-01, (3aS,6aR,9aR,9bS)-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one, AC-34569, Dehydrocostus lactone, analytical standard, D5366, NS00014574, C09387, Q27105152, (-)-Dehydrocostus lactone, Dehydrocostus lactone, Epiligulyl oxide, (3aR,6aS,9aS,9bR)-3,6,9-tris(methylene)octahydroazuleno[4,5-b]furan-2,8(3H,4H)-dione, (3aS,6aR,9aR,9bS)-Decahydro-3,6,9-tris(methylene)-azuleno[4,5-b]furan-2(3H)-one, [3aS-(3aalpha,6aalpha,9aalpha,9bbeta)]-Decahydro-3,6,9-tris(methylene)-azuleno[4,5-b]furan-2(3H)-one, Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6aalpha,9aalpha,9bbeta))-, GUAIA-4(15),10(14),11(13)-TRIEN-12-OIC ACID, 6.ALPHA.-HYDROXY-, .GAMMA.-LACTONE
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2C(CCC(C)C3CCC(C)C32)C1C
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles C=CC=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)CC5
Heavy Atom Count 17.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2C(C)C(O)OC2C2C(C)CCC12
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 432.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P0A749, Q9HVW7, O42275, P81908, n.a., P01103
Iupac Name (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C15H18O2
Scaffold Graph Node Bond Level C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12
Prediction Swissadme 0.0
Inchi Key NETSQGRTUNRXEO-XUXIUFHCSA-N
Silicos It Class Soluble
Fcsp3 0.5333333333333333
Logs -3.612
Rotatable Bond Count 0.0
Logd 3.043
Synonyms costus lactone, dehydro, dehydrocostus lactone, dehydrocostuslactone
Esol Class Soluble
Functional Groups C=C(C)C, C=C1CCOC1=O
Compound Name Dehydrocostus lactone, (-)-
Prediction Hob Swissadme 0.0
Exact Mass 230.131
Formal Charge 0.0
Monoisotopic Mass 230.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 230.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.9185033999999996
Inchi InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
Smiles C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids