Artecanin
PubChem CID: 442147
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| Compound Synonyms | Artecanin, Chrysartemin B, 29431-84-3, UNII-7U3EQ7150L, 7U3EQ7150L, C09302, ARTECANIN, (+)-, CHEBI:2849, (1S,2R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one, 4H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-, J39.139E, (1aS,2R,4aS,7aS,7bS,7cR,8aS,8bR)-2-hydroxy-2,7c-dimethyl-5-methyleneoctahydro-2H-bis(oxireno)[2',3':1,8a, 2'',3'':2,3]azuleno[4,5-b]furan-6(5H)-one, (3AS,6AS,7A.BETA.,7B.BETA.,8B.BETA.,8C.ALPHA.)-3A,5,6,7A,7B,8A,8B,8C-OCTAHYDRO-6.BETA.-HYDROXY-6,8A.BETA.-DIMETHYL-3-METHYLENE-4H-BISOXIRENO(1,8A:2,3)AZULENO(4,5-B)FURAN-2(3H)-ONE, (3AS,6R,6AS,7AR,7BS,8AR,8BS,8CS)-6-HYDROXY-6,8A-DIMETHYL-3-METHYLENEOCTAHYDRO-4H-BISOXIRENO(2,3:1,8A)AZULENO(4,5-B)FURAN-2(3H)-ONE, (3AS,6R,6AS,7AR,7BS,8AR,8BS,8CS)-6-HYDROXY-6,8A-DIMETHYL-3-METHYLIDENEOCTAHYDRO-4H-BISOXIRENO(2,3:1,8A)AZULENO(4,5-B)FURAN-2(3H)-ONE, 4H-BISOXIRENO(1,8A:2,3)AZULENO(4,5-B)FURAN-2(3H)-ONE, OCTAHYDRO-6-HYDROXY-6,8A-DIMETHYL-3-METHYLENE-, (3AS,6R,6AS,7AR,7BS,8AR,8BS,8CS)-, 4H-BISOXIRENO(1,8A:2,3)AZULENO(4,5-B)FURAN-2(3H)-ONE, OCTAHYDRO-6-HYDROXY-6,8A-DIMETHYL-3-METHYLENE-, (3AS-(3A.ALPHA.,6.ALPHA.,6AR*,7A.ALPHA.,7B.ALPHA.,8A.ALPHA.,8B.ALPHA.,8C.BETA.))-, AC1L9CBW, (1S,2R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo(8.5.0.01,14.05,9.011,13)pentadecan-7-one, CHEMBL467832, DTXSID501318578, NS00094042, Q27105846, (3AS,6AS,7ABETA,7BBETA,8BBETA,8CALPHA)-3A,5,6,7A,7B,8A,8B,8C-OCTAHYDRO-6BETA-HYDROXY-6,8ABETA-DIMETHYL-3-METHYLENE-4H-BISOXIRENO(1,8A:2,3)AZULENO(4,5-B)FURAN-2(3H)-ONE, 4H-BISOXIRENO(1,8A:2,3)AZULENO(4,5-B)FURAN-2(3H)-ONE, OCTAHYDRO-6-HYDROXY-6,8A-DIMETHYL-3-METHYLENE-, (3AS-(3AALPHA,6ALPHA,6AR*,7AALPHA,7BALPHA,8AALPHA,8BALPHA,8CBETA))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC34CC3C3CC3C24)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C=CC=O)O[C@H][C@H]5CC[C@@][C@][C@@H]7[C@@]C)O[C@H]3[C@H]6O7)))))))C)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC13OC1C1OC1C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC13OC1C1OC1C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXLUWEYBZBGJRZ-SSISGLGMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.736 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.119 |
| Synonyms | artecanin |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCOC1=O, CO, C[C@@]12C[C@]3(C)O[C@@H]3[C@@H]1O2 |
| Compound Name | Artecanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.6977847999999998 |
| Inchi | InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14+,15-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]5[C@@]3(O5)C)OC(=O)C2=C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Japonica (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776