antrocapmphin A
PubChem CID: 16737471
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| Compound Synonyms | antrocapmphin A, antrocamphin A, CHEBI:65414, 1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-yn-1-yl)benzene, CHEMBL229169, SCHEMBL10277443, Q27133858, 1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene |
|---|---|
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 349.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P29477 |
| Iupac Name | 1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPPLWBNAWKMJON-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.315 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.637 |
| Compound Name | antrocapmphin A |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.929463866666666 |
| Inchi | InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3 |
| Smiles | CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all