Cespihypotin T
PubChem CID: 25147575
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| Compound Synonyms | cespihypotin T, (1R,7E,10S,11S)-10,11-dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione, (1R,7E,10S,11S)-10,11-dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo(9.3.1)pentadec-7-ene-6,12-dione, CHEMBL510203, 1114544-87-4 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,7E,10S,11S)-10,11-dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGLFCTUQGKZUGQ-WFHDAKLFSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.469 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.953 |
| Compound Name | Cespihypotin T |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8346598000000003 |
| Inchi | InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14,17,22-23H,1,5-9,11H2,2-4H3/b13-10+/t14-,17+,19-/m1/s1 |
| Smiles | C/C/1=C\C(=O)CC(=C)CC[C@@H]2CCC(=O)[C@](C2(C)C)([C@H](C1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Debregeasia Salicifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heterophragma Quadriloculare (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Microphyllum (Plant) Rel Props:Source_db:npass_chem_all