Isobatatasin I
PubChem CID: 442708
Connections displayed (default: 10).
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| Compound Synonyms | Isobatatasin I, 39499-84-8, 3,5,7-trimethoxyphenanthren-2-ol, C10265, 2-Phenanthrenol, 3,5,7-trimethoxy-, AC1L9D9W, CHEBI:5983, DTXSID80331920, HY-N11974, 2-hydroxy-3,5,7-trimethoxyphenanthrene, DA-74539, CS-0890208, Q27106960 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trimethoxyphenanthren-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQUYXVYTCAIRQJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -5.442 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.522 |
| Compound Name | Isobatatasin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.405461533333334 |
| Inchi | InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3 |
| Smiles | COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Rotundata (Plant) Rel Props:Source_db:cmaup_ingredients