Trigonostemone
PubChem CID: 14731300
Connections displayed (default: 10).
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| Compound Synonyms | trigonostemone, CHEMBL1078766, BDBM50446569, 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one, 133084-24-9 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O96394 |
| Iupac Name | 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVSYTLDPFSIEJY-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -6.162 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.693 |
| Compound Name | Trigonostemone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.834163733333333 |
| Inchi | InChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3 |
| Smiles | CC1=CC2=C(C=C3C(=C2C=C1OC)C=C(C(=O)C3(C)C)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Byrsonima Coccolobifolia (Plant) Rel Props:Source_db:cmaup_ingredients