Conocarpan
PubChem CID: 10999992
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| Compound Synonyms | Conocarpan, (-)-Conocarpan, 56319-02-9, 4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol, CHEMBL2147421, DTXSID70451404, Phenol,4-[(2R,3R)-2,3-dihydro-3-methyl-5-(1E)-1-propenyl-2-benzofuranyl]-, 221666-27-9, HY-N0950, BDBM50391886, NSC727405, AKOS040734732, Conocarpan, >=95% (LC/MS-ELSD), NSC-727405, NCGC00380704-01, DA-48553, CS-0016084 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05979, P79208, P09917, O14684 |
| Iupac Name | 4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol |
| Prediction Hob | 1.0 |
| Target Id | NPT570, NPT956 |
| Xlogp | 4.4 |
| Molecular Formula | C18H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXJSAHXNLJFDPO-CGBXWHSCSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.201 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.793 |
| Compound Name | Conocarpan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 266.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6005080000000005 |
| Inchi | InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m1/s1 |
| Smiles | C/C=C/C1=CC2=C(C=C1)O[C@H]([C@@H]2C)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsomitra Graciliflora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baliospermum Axillare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caiophora Coronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Krameria Interior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Limnophila Rugosa (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nepeta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Skimmia Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all