| Phytochemical Name : Alantolactone |
| PCNDIDA0045 |
| Pubchem CID : 72724 |
| Molecular formula: C15H20O2 |
| Canonical SMILES : CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C |
Synonymes : Alantolactone|helenine|546-43-0|helenin|Eupatal|Alant camphor|Inula camphor|Elecampane camphor|CHEBI:2540|AI3-31147|NSC93131|EINECS 208-899-3|NSC 93131|UNII-M7GSN5Q1M6|NSC 302289|M7GSN5Q1M6|CHEMBL136356|NSC-93131|(3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one|(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one|Alantic anhydride|4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone|(3AR-(3aalpha,5beta,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one|Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3a alpha,5beta,8a beta,9a alpha))-|Alantcamphor|[3aR-(3aalpha,5beta,8abeta,9aalpha)]-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one|Spectrum_000297|(+)-Alantolactone; Alant camphor; Inula camphor|Spectrum2_000297|Spectrum3_001358|Spectrum4_001772|Spectrum5_000383|ALANTOLACTONE [MI]|Epitope ID:119691|BSPBio_003175|KBioGR_002284|KBioSS_000777|SPECTRUM310010|SCHEMBL155169|SPBio_000234|KBio2_000777|KBio2_003345|KBio2_005913|KBio3_002395|DTXSID90877864|Alantolactone, >=98% (HPLC)|HY-N0038|BDBM50096873|CCG-39639|s8318|AKOS015906135|CS-3595|LMPR0103190013|SDCCGMLS-0066583.P001|NCGC00178225-01|NCGC00178225-02|NCGC00178225-05|(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one|AC-31414|BS-17042|LS-95330|NCI60_042073|C09289|Q21099633|4.alpha.H-Eudesma-5, 8.beta.-hydroxy-, .gamma.-lactone|8-beta-hydroxy-4-alpha H-eudesm-5-en-12-oic acid gamma-lactone|8.BETA.-HYDROXY-4.ALPHA.H-EUDESM-5-EN-12-OIC ACID .GAMMA.-LACTONE|(3aR,5S,8aR,9aR)-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one|[3aR-(3a alpha,5 beta,8a beta,9a alpha)]-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one|Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3aalpha,5beta,8abeta,9aalpha))-|Naphtho[2, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, [3aR-(3a.alpha.,5.beta.,8a.beta.,9a.alpha.)]-|Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-|Naphtho[2,3-b]furan-2(3H)-one,3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-,(3aR,5S,8aR,9aR)- |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 2.770 |
| Log Po/w (XLOGP3) : 3.380 |
| Log Po/w (WLOGP) : 3.240 |
| Log Po/w (MLOGP) : 3.350 |
| Log Po/w (SILICOS-IT) : 3.250 |
| Consensus Log Po/w : 3.200 |

