Cespitularin C
PubChem CID: 10017010
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| Compound Synonyms | cespitularin C, (1R,7E,10R)-8,12,15,15-tetramethyl-4-methylidenebicyclo(9.3.1)pentadeca-7,11-dien-10-ol, (1R,7E,10R)-8,12,15,15-tetramethyl-4-methylidenebicyclo[9.3.1]pentadeca-7,11-dien-10-ol, CHEMBL491387, 473911-39-6 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4E,11R)-4,14,15,15-tetramethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVJVBWNCZZIHMV-ZGOKVMRMSA-N |
| Fcsp3 | 0.7 |
| Logs | -5.366 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.391 |
| Compound Name | Cespitularin C |
| Prediction Hob Swissadme | 0.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.318644999999999 |
| Inchi | InChI=1S/C20H32O/c1-14-7-6-8-15(2)13-18(21)19-16(3)10-12-17(11-9-14)20(19,4)5/h8,17-18,21H,1,6-7,9-13H2,2-5H3/b15-8+/t17-,18-/m1/s1 |
| Smiles | CC1=C2[C@@H](C/C(=C/CCC(=C)CC[C@@H](C2(C)C)CC1)/C)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