(Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID: 44577208
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| Compound Synonyms | CHEMBL468763 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUHGIRXMYOFRFO-MBLHVHFBSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.528 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.602 |
| Compound Name | (Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5980318000000002 |
| Inchi | InChI=1S/C20H34O3/c1-15-5-8-18-19(2,14-23)10-4-11-20(18,3)17(15)7-6-16(13-22)9-12-21/h9,17-18,21-23H,1,4-8,10-14H2,2-3H3/b16-9-/t17-,18-,19+,20+/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CC/C(=C/CO)/CO)C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all