Isohelianol
PubChem CID: 10455281
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| Compound Synonyms | isohelianol, 203570-12-1, CHEMBL463551, DTXSID201101267, (3S,3aS,5aS,6S,9aS,9bR)-3-[(1R)-1,5-Dimethyl-4-hexen-1-yl]dodecahydro-3a,5a,9b-trimethyl-7-(1-methylethylidene)-1H-benz[e]indene-6-propanol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3S,3aS,5aS,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.7 |
| Molecular Formula | C30H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDGUDHUKTNJAMM-GSHMMLCQSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.864 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.743 |
| Compound Name | Isohelianol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.140919 |
| Inchi | InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3/t23-,25+,26-,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@]3([C@@H]2CCC(=C(C)C)[C@H]3CCCO)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Girgensohnia Diptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Smallanthus Glabratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all