Ilicic acid, methyl ester
PubChem CID: 181463
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| Compound Synonyms | Ilicic acid, methyl ester, 6617-65-8, Diversifolol, Methyl vachanate, vachanic acid methylester, Vachanic acid methyl ester, CHEMBL272639, DTXSID20984651, C16H26O3, Methyl 2-(8-hydroxy-4a,8-dimethyldecahydronaphthalen-2-yl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMRPCJXLEQCTBH-RRCSTGOVSA-N |
| Fcsp3 | 0.8125 |
| Logs | -3.82 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.974 |
| Compound Name | Ilicic acid, methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4922622 |
| Inchi | InChI=1S/C16H26O3/c1-11(14(17)19-4)12-6-9-15(2)7-5-8-16(3,18)13(15)10-12/h12-13,18H,1,5-10H2,2-4H3/t12-,13-,15-,16-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(=C)C(=O)OC)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cardamine Impatiens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Carduacea (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:npass_chem_all