methyl (4R,4aR,11bS)-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 11645561
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| Compound Synonyms | CHEMBL3358070 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (4R,4aR,11bS)-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C21H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWGUMZQPAPPDMV-HMXCVIKNSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -6.189 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.967 |
| Compound Name | methyl (4R,4aR,11bS)-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5059032000000006 |
| Inchi | InChI=1S/C21H26O3/c1-13-14-6-7-18-20(2,9-5-10-21(18,3)19(22)23-4)16(14)12-17-15(13)8-11-24-17/h8,11-12,18H,5-7,9-10H2,1-4H3/t18-,20-,21-/m1/s1 |
| Smiles | CC1=C2CC[C@@H]3[C@@](C2=CC4=C1C=CO4)(CCC[C@@]3(C)C(=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:npass_chem_all