(1S,2S,4aS,5R,6S,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol
PubChem CID: 162855044
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4aS,5R,6S,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GJFLKNRHCVYMLQ-BBZRCZKMSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.714 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.599 |
| Compound Name | (1S,2S,4aS,5R,6S,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3402948 |
| Inchi | InChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)12(13(10)17)9(3)7-11(16)14(15)18/h10-14,16-18H,1,3,5-7H2,2,4H3/t10-,11-,12+,13+,14+,15+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@H]1O)C(=C)C[C@@H]([C@H]2O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients