4,9-Dihydroxy-Alpha-Lapachone
PubChem CID: 44575422
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| Compound Synonyms | 56473-67-7, 4,9-dihydroxy-alpha-lapachone, Catalpanp-1, (4S)-4,9-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione, Catalpa NP 1, (S)-4,9-Dihydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione, (4S)-4,9-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo(g)chromene-5,10-dione, starbld0008575, CHEMBL506049, 2H-Naphtho[2,3-b]pyran-5,10-dione,3,4-dihydro-4,9-dihydroxy-2,2-dimethyl-,(S)-, HY-N1886, AKOS032948772, DA-70047, FS-10021, CS-0017771, (4S)-4,9-DIHYDROXY-2,2-DIMETHYL-3H,4H-NAPHTHO[2,3-B]PYRAN-5,10-DIONE |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4,9-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGIQEUTUJPXAKQ-VIFPVBQESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.981 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.452 |
| Compound Name | 4,9-Dihydroxy-Alpha-Lapachone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8523863999999994 |
| Inchi | InChI=1S/C15H14O5/c1-15(2)6-9(17)11-12(18)7-4-3-5-8(16)10(7)13(19)14(11)20-15/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1 |
| Smiles | CC1(C[C@@H](C2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all