Anabsinthin
PubChem CID: 44558930
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| Compound Synonyms | anabsinthin, (+)-Anabsinthin, Anabsinthin [MI], 7HI090W6CT, Anabsinthin anhydrous form [MI], UNII-7HI090W6CT, 6903-12-4, Dicyclohepta(1,2-b:1',2'-b')difuran-2,12(11H)-dione, 3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-hexadecahydro-6-hydroxy-3,6,8,11,14,15-hexamethyl-, (3S,3aS,6S,6aR,6bS,7R,7aR,8S,10aS,11S,13aS,13bS,13cr,14bS,15S)-, (1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione, (1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo(13.11.1.01,17.02,14.04,13.05,9.019,27.022,26)heptacos-3-ene-7,24-dione, CHEMBL502386, ANABSINTHIN ANHYDROUS FORM, CHEBI:187864, FA10070, NS00093997, Q27268301 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3C(CC4C3C3CC5CC6CCC7CC(C)CC7C54C63)C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)O[C@H][C@H]5CC[C@][C@H]C7=CC)[C@H][C@@H]5[C@@H][C@@H][C@]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O[C@]%11C%14)C)))C)))))C)))))))))))))C)O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C(CC4C3C3CC5OC6CCC7CC(O)OC7C54C63)C2O1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | Q9YQ12 |
| Iupac Name | (1S,2R,5S,8S,9S,12S,13R,14S,15R,17S,19S,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C(=CC4C3C3CC5OC6CCC7CC(=O)OC7C54C63)C2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDKZYFZYOVAAKJ-VXVJPEHISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.15 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.75 |
| Synonyms | anabsinin, anabsinthin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CO, COC, COC(C)=O |
| Compound Name | Anabsinthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.588692800000002 |
| Inchi | InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C[C@]6([C@@]7([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](O6)(CC[C@@H]8[C@@H]7OC(=O)[C@H]8C)C)C)(C)O |
| Nring | 8.0 |
| 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 Absinthium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all