Torachrysone
PubChem CID: 5321977
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| Compound Synonyms | Torachrysone, 22649-04-3, Nakahalene, 1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone, 64TGU59DZ3, Nakahalene, Trachrysone, N-Phenyl-N-nitrosourea, Phenyl-nitroso-harnstoff, N-Nitroso-N-phenyl-Urea, 1-Nitroso-1-phenyl-Urea, 2-Acetyl-3-methyl-6-methoxynaphthalene-1,8-diol, CHEBI:81265, 1-(1,8-Dihydroxy-6-methoxy-3-methyl-2-naphthalenyl)ethanone, 1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one, 1-(6-Methoxy-3-methyl-1,8-bis(oxidanyl)naphthalen-2-yl)ethanone, Ethanone, 1-(1,8-dihydroxy-6-methoxy-3-methyl-2-naphthalenyl)-, 2-Acetyl-1,8-dihydroxy-6-methoxy-3-methylnaphthalene, UNII-64TGU59DZ3, SCHEMBL932035, CHEMBL2204398, DTXSID301317855, HY-N1142, Urea, 1-nitroso-1-phenyl- (8CI), AKOS032948833, FS-9617, DA-68267, CS-0016430, C17672, F21499, 1,8-dihydroxy-6-methoxy-2-acetyl-3-methylnaphthalene, Q27155206, B0005-190283 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Naphthalenes and derivatives |
| Deep Smiles | COcccO)ccc6)cccc6O))C=O)C)))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthalenes |
| Description | Isolated from seeds of Cassia tora (charota). Torachrysone is found in coffee and coffee products, herbs and spices, and pulses. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Naphthols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Subclass | Naphthols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O4 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIJOPUWEMBBDEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.511 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.599 |
| Synonyms | 1-Nitroso-1-phenyl-urea, 2-Acetyl-1,8-dihydroxy-6-methoxy-3-methylnaphthalene, N-Nitroso-N-phenyl-urea, N-phenyl-n-nitrosourea, Nakahalene, Nitrosophenylurea, Phenyl-nitroso-harnstoff, Torachrysone, Urea, 1-nitroso-1-phenyl-, Urea, 1-nitroso-1-phenyl- (8CI), Urea, n-nitroso-n-phenyl-, 1-nitroso-1-Phenyl-urea, N-nitroso-N-Phenyl-urea, N-Phenyl-N-nitrosourea, Urea, 1-nitroso-1-phenyl- (8ci), torachrysone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Torachrysone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5548355111111105 |
| Inchi | InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3 |
| Smiles | CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthols and derivatives |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Tora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all