Villosin C
PubChem CID: 50899162
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| Compound Synonyms | Villosin C, 160927-81-1, (9R,11bR)-5,7,11-trihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one, (9R,11BR)-5,7,11-trihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-1,3,4,8,9,11b-hexahydrophenanthro[3,2-b]furan-6(2H)-one, (9R,11bR)-5,7,11-trihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,8,9-tetrahydro-1H-naphtho(2,1-f)(1)benzofuran-6-one, CHEMBL1287968, AKOS032962172, DA-78886, HY-122945, CS-0090602 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (9R,11bR)-5,7,11-trihydroxy-9-(hydroxymethyl)-4,4,11b-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXSSNSXQMLOYPG-GSDQLPOLSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.812 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.105 |
| Compound Name | Villosin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.529186430769231 |
| Inchi | InChI=1S/C20H24O6/c1-19(2)5-4-6-20(3)12-11(14(23)16(25)18(19)20)13(22)10-7-9(8-21)26-17(10)15(12)24/h9,21-22,24-25H,4-8H2,1-3H3/t9-,20-/m1/s1 |
| Smiles | C[C@]12CCCC(C1=C(C(=O)C3=C2C(=C4C(=C3O)C[C@@H](O4)CO)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all