(3R,11bS)-3,7,11-trihydroxy-3,9,11b-trimethyl-4-methylidene-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
PubChem CID: 145971944
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| Compound Synonyms | CHEMBL4176255 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,11bS)-3,7,11-trihydroxy-3,9,11b-trimethyl-4-methylidene-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKSAFFNUBIAIBR-XIRMFSARSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.83 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.572 |
| Compound Name | (3R,11bS)-3,7,11-trihydroxy-3,9,11b-trimethyl-4-methylidene-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7910242 |
| Inchi | InChI=1S/C20H22O5/c1-9-7-11-16(22)14-13(21)8-12-10(2)20(4,24)6-5-19(12,3)15(14)17(23)18(11)25-9/h8-9,22-24H,2,5-7H2,1,3-4H3/t9?,19-,20+/m0/s1 |
| Smiles | CC1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@@](C(=C)C4=CC3=O)(C)O)C)O |
| 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