Isopachydictyol A
PubChem CID: 21583475
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| Compound Synonyms | Isopachydictyol A, (3aS,4R,5S,8aR)-3,8-dimethyl-5-((2R)-6-methylhept-5-en-2-yl)-1,3a,4,5,6,8a-hexahydroazulen-4-ol, (3aS,4R,5S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,8a-hexahydroazulen-4-ol, CHEMBL1652217, (3aS,4R,5S,8aR)-3,8-dimethyl-5-(6-methylhept-5-en-2-yl)-1,3a,4,5,6,8a-hexahydroazulen-4-ol, 61263-84-1 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3aS,4R,5S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,8a-hexahydroazulen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 1.0 |
| Inchi Key | QHFVETGCBIHSLB-RBUQIHAASA-N |
| Fcsp3 | 0.7 |
| Logs | -7.759 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.87 |
| Compound Name | Isopachydictyol 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 | -4.445244999999999 |
| 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/h7,9-10,14,17-21H,6,8,11-12H2,1-5H3/t14-,17+,18+,19-,20-/m1/s1 |
| Smiles | CC1=CC[C@H]([C@H]([C@H]2[C@H]1CC=C2C)O)[C@H](C)CCC=C(C)C |
| Nring | 9.0 |
| 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