Arundinol A
PubChem CID: 71524401
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| Compound Synonyms | Arundinol A, (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol, (2R)-2-((2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propane-1,2-diol, CHEBI:213252 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPNTZHDXQQJTAF-MXAVVETBSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.171 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.528 |
| Compound Name | Arundinol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.795394 |
| Inchi | InChI=1S/C15H26O3/c1-10-4-5-13(17)14(2)7-6-11(8-12(10)14)15(3,18)9-16/h11,13,16-18H,4-9H2,1-3H3/t11-,13-,14-,15-/m0/s1 |
| Smiles | CC1=C2C[C@H](CC[C@@]2([C@H](CC1)O)C)[C@](C)(CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients