Pachydictyol A
PubChem CID: 122837
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| Compound Synonyms | Pachydictyol A, 50299-47-3, (3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol, CHEBI:80771, DTXSID00198299, 4-Azulenol, 5-(1,5-dimethyl-4-hexenyl)-1,3a,4,5,6,7,8,8a-octahydro-3-methyl-8-methylene-, (3aS-(3aalpha,4alpha,5alpha(S*),8abeta))-, (3aS,4R,5S,8aR)-3-methyl-5-((2R)-6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol, CHEMBL1652216, SCHEMBL17336020, DTXCID80120790, Q27149821, (3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol, (3aS,4R,5S,8aR)-5-[(1R)-1,5-dimethylhex-4-enyl]-3-methyl-8-methylene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol, 4-Azulenol, 5-[(1R)-1,5-dimethyl-4-hexenyl]-1,3a,4,5,6,7,8,8a-octahydro-3-methyl-8-methylene-, (3aS,4R,5S,8aR)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFIZBQZEEKZCAT-RBUQIHAASA-N |
| Fcsp3 | 0.7 |
| Logs | -5.558 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.395 |
| Compound Name | Pachydictyol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.476745 |
| Inchi | InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)18-12-9-15(4)17-11-10-16(5)19(17)20(18)21/h7,10,14,17-21H,4,6,8-9,11-12H2,1-3,5H3/t14-,17+,18+,19-,20-/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@@H]1[C@@H]([C@@H](CCC2=C)[C@H](C)CCC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Reticulata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Entada Scandens (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all