Aromaticin
PubChem CID: 282529
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Aromaticin, 5945-42-6, CHEBI:69335, (3ar,4as,7ar,8r,9as)-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione, MLS000728520, (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione, SMR000445634, (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione, NSC 136049, (3aR-(3aalpha,4abeta,7aalpha,8alpha,9abeta))-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno(6,5-b)furan-2,5-dione, DTXSID90874676, HMS2222L04, (3aR,4aS,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno(6,5-b)furan-2,5-dione, (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno(6,7-b)furan-2,8-dione, (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno(6,7-b)furan-2,8-dione, CHEMBL494255, cid_282529, BDBM43483, DTXCID601012802, Azuleno(6,5-b)furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR-(3aalpha,4abeta,7aalpha,8alpha,9abeta))-, NSC136049, NSC-136049, NCGC00247557-01, C09300, Q27104970, (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-quinone, Azuleno[6,5-b]furan-2,5-dione, 3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR,4aS,7aR,8R,9aS)- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q00987, P42858, P51151, P10636, P51450, Q962Y6, O15118, Q16236, P17861, Q96QE3, P35639, Q9UNA4, P84022, O75496, Q9HC16, Q99700, P43220, Q9NUW8, O75874, O94782, Q03431 |
| Iupac Name | (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT3728, NPT1197, NPT537, NPT51, NPT538, NPT2892 |
| Xlogp | 2.4 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSSDUQKWVVZIGP-SCGWIAOYSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.743 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.983 |
| Compound Name | Aromaticin |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1041971999999998 |
| Inchi | InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Deglupta (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Inula Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Senecio Jacquemontianus (Plant) Rel Props:Source_db:npass_chem_all