alpha-Lapachone
PubChem CID: 72732
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| Compound Synonyms | alpha-Lapachone, 4707-33-9, 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione, .alpha.-Lapachone, 2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4-dihydro-2,2-dimethyl-, VPE3AOX9QV, NSC26327, 2,2-Dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione, NSC629747, NSC-26327, NSC-629747, 2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione, Lapachoone alpha, NSC 26327, NSC 629747, 2H-Naphtho(2,3-b)pyran-5,10-dione, 3,4-dihydro-2,2-dimethyl-, UNII-VPE3AOX9QV, Alpha lapachone, alpha-Lapachone?, NSC 26327, NSC 629747, LAPACHONE, ALPHA, LAPACHONE, .alpha., SCHEMBL102553, CHEMBL441441, BDBM24810, DTXSID00197020, CHEBI:182892, PJWHOPKRRBUSDH-UHFFFAOYSA-N, GLXC-17776, EAA70733, HY-N2848, Pyranonaphthoquinone derivative, 51, AKOS028108462, CCG-231496, AC-37066, DA-60950, MS-23427, CS-0023426, NS00015823, E76367, 2H-Naphtho[2,10-dione, 3,4-dihydro-2,2-dimethyl-, Q27291952, 2,2-Dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione #, 3,4-dihydro-2,2-dimethyl-2H-naphtho[2,3-b]pyran-5,10-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=CCCCO6)C)C))))C=O)cc6cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2OCCCC12 |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14902, n.a., P15559, P16435, G4VFD7 |
| Iupac Name | 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1078 |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | O=C1C2=C(OCCC2)C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJWHOPKRRBUSDH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.548 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.361 |
| Synonyms | alpha-lapachone |
| Esol Class | Soluble |
| Functional Groups | COC1=C(C)C(=O)ccC1=O |
| Compound Name | alpha-Lapachone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2582654666666664 |
| Inchi | InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 |
| Smiles | CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fernandoa Adenophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Handroanthus Serratifolius (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tabebuia Heterophylla (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all