Cespitularin L
PubChem CID: 16083138
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| Compound Synonyms | Cespitularin L, (3R,4R,6R,7S,12R,17R)-7,17-dihydroxy-4,16,16-trimethyl-9-methylidene-5-oxatetracyclo(10.3.1.13,15.04,6)heptadec-1(15)-en-2-one, (3R,4R,6R,7S,12R,17R)-7,17-dihydroxy-4,16,16-trimethyl-9-methylidene-5-oxatetracyclo[10.3.1.13,15.04,6]heptadec-1(15)-en-2-one, CHEMBL498121 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | CAMVQAIHWQNZHN-ZVSJUHRCSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | Cespitularin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4R,6R,7S,12R,17R)-7,17-dihydroxy-4,16,16-trimethyl-9-methylidene-5-oxatetracyclo[10.3.1.13,15.04,6]heptadec-1(15)-en-2-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.9217280000000008 |
| Inchi | InChI=1S/C20H28O4/c1-10-5-6-11-7-8-12-14(19(11,2)3)17(23)15(16(12)22)20(4)18(24-20)13(21)9-10/h11,13,15-16,18,21-22H,1,5-9H2,2-4H3/t11-,13+,15+,16+,18-,20-/m1/s1 |
| Smiles | C[C@@]12[C@H]3[C@H](C4=C(C3=O)C([C@H](CCC(=C)C[C@@H]([C@H]1O2)O)CC4)(C)C)O |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H28O4 |
- 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