Ambrosin
PubChem CID: 92119
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| Compound Synonyms | Ambrosin, 509-93-3, (+/-)-Ambrosin, Ambrosin, (+/-)-, Ambrosin (+/-)-form [MI], QE9HO4LN0U, CHEBI:2629, CCRIS 4137, 6XI048644B, NSC 85235, (3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione, 64813-79-2, Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS,6S,6aR,9aR,9bR)-rel-, UNII-QE9HO4LN0U, NSC-85235, UNII-6XI048644B, AMBROSIN [MI], CHEMBL115843, MEGxp0_001652, SCHEMBL3463663, ACon0_000311, ACon1_002230, DTXSID60877831, 10alphaH-Ambrosa-2,11(13)-dien-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone, 3,3a,4,5,6,6a,9a,9b-Octahydro-6,9a-dimethyl-3-methyleneazuleno(4,5b)furan-2,9-dione, NCGC00179698-01, Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-, NS00094762, C09292, Q27105752, 6beta-Hydroxy-4-oxo-10alphaH-ambrosa-2,11(13)-dien-12-oic acid gamma-lactone, AZULENO(4,5-B)FURAN-2,9-DIONE, 3,3A,4,5,6,6A,9A,9B-OCTAHYDRO-6,9A-DIMETHYL-3-METHYLENE-, (3AS,6S,6AR,9AR,9BR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC3CCC(C)C32)C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@@H][C@H][C@][C@H]7C=CC5=O)))))C))OC=O)C5=C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CCC(O)C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC1C=CC(=O)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFXGCKRDLITNAU-JHSUYXJUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.32 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.995 |
| Synonyms | ambrosin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, O=C1C=CCC1 |
| Compound Name | Ambrosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0159971999999997 |
| Inchi | InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C |
| Nring | 3.0 |
| 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 Abrus Fruticulosus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ambrosia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Paris Polyphylla (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279