Cespihypotin U
PubChem CID: 25178964
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| Compound Synonyms | cespihypotin U, (1R,3S,5S,6S,11R)-6-hydroxy-3,18,18-trimethyl-8-methylidene-4,16-dioxatetracyclo(9.5.2.03,5.014,17)octadec-14(17)-en-15-one, (1R,3S,5S,6S,11R)-6-hydroxy-3,18,18-trimethyl-8-methylidene-4,16-dioxatetracyclo[9.5.2.03,5.014,17]octadec-14(17)-en-15-one, CHEMBL455707 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,5S,6S,11R)-6-hydroxy-3,18,18-trimethyl-8-methylidene-4,16-dioxatetracyclo[9.5.2.03,5.014,17]octadec-14(17)-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMGIARQMSXVWAY-FWJNGRQBSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.207 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.79 |
| Compound Name | Cespihypotin U |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6462280000000002 |
| Inchi | InChI=1S/C20H28O4/c1-11-5-6-12-7-8-13-16(19(12,2)3)15(23-18(13)22)10-20(4)17(24-20)14(21)9-11/h12,14-15,17,21H,1,5-10H2,2-4H3/t12-,14+,15-,17+,20+/m1/s1 |
| Smiles | C[C@]12C[C@@H]3C4=C(CC[C@H](C4(C)C)CCC(=C)C[C@@H]([C@@H]1O2)O)C(=O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients