Absinthin
PubChem CID: 442138
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| Compound Synonyms | Absinthin, 1362-42-1, Absinthiin, Absynthin, (+)-absinthin, UNII-OE5992O64P, OE5992O64P, ABSINTHIN [MI], NSC 407315, CHEBI:2366, NSC-407315, (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione, CHIEF BITTER PRINCIPLE OF ARTEMISIA ABSINTHIUM, Absinthin (van), (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione, (1R,2R,5R,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.01,16.02,14.04,13.05,9.020,24)hexacosa-3,25-diene-7,22-dione, (1R,2R,5R,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione, (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24))hexacosa-3,25-diene-7,22-dione, (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo(13.9.2.01,16.02,14.04,13.05,9.020,24)hexacosa-3,25-diene-7,22-dione, SCHEMBL873059, CHEMBL4647301, GTPL12458, DTXSID70929294, HY-N0742, s3288, FA71562, FS-6929, AC-35046, DA-48568, CS-0009774, NS00093995, C09286, Q332313, (3S,3aS,6S,6aR,6bS,7S,7aR,8S,10aS,11S,13aS,13bR,13cR,14bS)-3,3a,4,5,6,6a,6b,7,7a,8,9,10,10a,13a,13c,14b-Hexadecahydro-6,8-dihydroxy-3,6,8,11,14,15-hexamethyl-2H-7,13b-ethenopentaleno[1'',2'':6,7, 5'',4'':6',7']dicyclohepta[1,2-b:1',2'-b']difuran-2,12(11H)-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3C(CC4C3C3CCC45C4CC(C)CC4CCCC35)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@]5C=C5)C))[C@H]OC=O)[C@H][C@@H]5CC[C@]%10C)O)))))C)))))))))))))C)O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCC3C(CC4C3C3CCC45C3CCCC3CC(O)OC35)C2O1 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3C(=CC4C3C3C=CC45C3CCCC3CC(=O)OC35)C2O1 |
| Inchi Key | PZHWYURJZAPXAN-ILOFNVQHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | absinthin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=CC, CO, COC(C)=O |
| Compound Name | Absinthin |
| 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 | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@H]5C=C([C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@H]5[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)(C)O |
| 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:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Reference:ISBN:9788172360481