Dihydrokalafungin
PubChem CID: 443835
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| Compound Synonyms | Dihydrokalafungin, 2-[(1R,3S)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid, DHKox, C12436, 98392-26-8, AC1L9FAO, 2-((1R,3S)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo(g)isochromen-3-yl)acetic acid, SCHEMBL20473784, CHEBI:31491, HY-103397A, DA-52549, CS-0626042, Q27114326 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,3S)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCJHPTKRISJQTN-SFYZADRCSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.31 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.719 |
| Compound Name | Dihydrokalafungin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.609266581818182 |
| Inchi | InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m1/s1 |
| Smiles | C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euchresta Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients