Dehydrodanshenol A
PubChem CID: 71816415
Connections displayed (default: 10).
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| Compound Synonyms | Dehydrodanshenol A, HY-N12736, CS-1048341, G89188, 1444618-61-4 |
|---|---|
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)naphtho[1,2-g][1]benzofuran-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJDNZDJWZBAWCP-NRFANRHFSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.96 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.022 |
| Compound Name | Dehydrodanshenol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4616002 |
| Inchi | InChI=1S/C21H18O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,10,24H,9H2,1-3H3/t21-/m0/s1 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)[C@](C(=O)C4=C3OC=C4C)(CC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amentotaxus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Siversiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Camptothecium Lutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Deguelia Hatschbachii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Cyphoplectrum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Notholaena Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stauntonia Obovatifoliola (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Uvaria Klaineana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Viburnum Sieboldi (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients