Isoalantolactone
PubChem CID: 73285
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| Compound Synonyms | Isoalantolactone, 470-17-7, iso-alantolacton, Isohelenin, CHEBI:5981, NSC 241036, NSC 601353, BRN 0013402, BYH07P620U, (+)-Isoalantolactone, AI3-31148, ISOALLANTOLACTONE, (+/-)-Isoalantolactone, QTF89ZHT7V, NSC-241036, Isoalantolactone, (+/-)-, (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one, ISOALANTOLACTONE, (+)-, 4-17-00-05031 (Beilstein Handbook Reference), eudesma-4(14),11(13)-dieno-12,8beta-olactone, NSC241036, (3aR,4aS,8aR,9aR)-Decahydro-8a-methyl-3,5-bis(methylene)naphtho[2,3-b]furan-2(3H)-one, (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one, 8beta-hydroxyeudesma-4(14),11(13)-dien-12-oic acid gamma-lactone, Eudesma-4(14),11(13)-dien-12-oic acid, 8-beta-hydroxy-, gamma-lactone, (3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho[2,3-b]furan-2(3H)-one, Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aS,8aR,9aR)-, Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR-(3a alpha,4a alpha,8a beta,9a alpha))-, 5.ALPHA.H-EUDESMA-4(15),11(13)-DIEN-12,8.BETA.-OLIDE, EUDESMA-4(14),11(13)-DIEN-12-OIC ACID, 8.BETA.-HYDROXY-, .GAMMA.-LACTONE, Rel-(3aR,4aS,8aR,9aR)-decahydro-8a-methyl-3,5-bis(methylene)naphtho(2,3-b)furan-2(3H)-one, (3AR,4AS,8AR,9AR)-DECAHYDRO-8A-METHYL-3,5-BIS(METHYLENE)NAPHTHO(2,3-B)FURAN-2(3H)-ONE, Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR,4aS,8aR,9aR)-rel-, 4677-48-9, (+)-Isoalantolactone, Isohelenin, (3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho(2,3-b)furan-2(3H)-one, (3aR,4aS,8aR,9aR)-8a-Methyl-3,5-dimethylene-decahydro-naphtho[2,3-b]furan-2-one, (3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho(2,3-b)furan-2(3H)-one, eudesma-4(14),11(13)-dieno-12,8beta-olactone, (3aR,4aS,8aR,9aR)-8a-methyl-3,5-bis(methylidene)decahydronaphtho[2,3-b]furan-2(3H)-one, eudesma-4(14),11(13)-dieno-12,8beta-olactone, (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo(f)(1)benzofuran-2-one, MFCD08689940, UNII-QTF89ZHT7V, Epitope ID:119705, Isoalantolactone (Standard), UNII-BYH07P620U, Isoalantolactone (Isohelenin), SCHEMBL510111, CHEMBL137803, HY-N0780R, HY-N0780, BDBM50433448, s3829, AKOS015892694, CCG-266809, CS-3635, FI32778, (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one, AS-74081, C09484, Q27089356, 5ALPHAH-EUDESMA-4(15),11(13)-DIEN-12,8BETA-OLIDE, EUDESMA-4(14),11(13)-DIEN-12-OIC ACID, 8BETA-HYDROXY-, GAMMA-LACTONE, Eudesma-4(14),11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone, (+/-)-, (3AR,4AS,8AR,9AR)-8A-METHYL-3,5-DIMETHYLIDENE-DODECAHYDRONAPHTHO[2,3-B]FURAN-2-ONE, 107439-69-0, EUDESMA-4(14),11(13)-DIEN-12-OIC ACID, 8.BETA.-HYDROXY-, .GAMMA.-LACTONE, (+/-)-, Naphtho[2, decahydro-8a-methyl-3,5-bis(methylene)-, [3aR-(3a.alpha.,4a.alpha.,8a.beta.,9a.alpha.)]- |
|---|---|
| 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 | CC1CC2CC3CCCC(C)C3CC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CO[C@H][C@@H]C5=C))C[C@@H][C@]C6)C)CCCC6=C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC3OC(O)C(C)C3CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., P03372, P01103, Q8BUN5 |
| Iupac Name | (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC3OC(=O)C(=C)C3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVUANYCQTOGILD-QVHKTLOISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.185 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.393 |
| Synonyms | iso-alantolactone, isoalantolactone, isolantolactone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O |
| Compound Name | Isoalantolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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 | -3.4350026 |
| Inchi | InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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