Iguestol
PubChem CID: 56666273
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| Compound Synonyms | IGUESTOL, CHEMBL1813344, (4bS,8aS,9S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4bS,8aS,9S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYUISWIGTHHXEG-PAXLWEDBSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.751 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.325 |
| Compound Name | Iguestol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4320008 |
| Inchi | InChI=1S/C21H32O3/c1-12(2)14-10-13-11-15(22)19-20(3,4)8-7-9-21(19,5)16(13)17(23)18(14)24-6/h10,12,15,19,22-23H,7-9,11H2,1-6H3/t15-,19-,21+/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C[C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all