(2Z)-2-[(1R,4aS,4bR,8R,8aR,10aS)-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol
PubChem CID: 162847722
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2Z)-2-[(1R,4aS,4bR,8R,8aR,10aS)-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPQIUXBFIZQQFH-KIJNBTKSSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.085 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.934 |
| Compound Name | (2Z)-2-[(1R,4aS,4bR,8R,8aR,10aS)-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.323538 |
| Inchi | InChI=1S/C20H34O2/c1-14-15(9-12-21)5-7-17-16(14)6-8-18-19(2,13-22)10-4-11-20(17,18)3/h9,14,16-18,21-22H,4-8,10-13H2,1-3H3/b15-9-/t14-,16-,17-,18-,19-,20+/m0/s1 |
| Smiles | C[C@@H]\1[C@@H]2CC[C@H]3[C@](CCC[C@@]3([C@H]2CC/C1=C/CO)C)(C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients