Damascenine
PubChem CID: 21368
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| Compound Synonyms | Damascenine, methyl 3-methoxy-2-(methylamino)benzoate, 483-64-7, Nigelline, UNII-2TU4DLG5R3, 2TU4DLG5R3, METHYLDAMASCENINE, DAMASCENINE [MI], 3-Methoxy-2-(methylamino)benzoic acid methyl ester, Benzoic acid, 3-methoxy-2-(methylamino)-, methyl ester, 2-(methylamino)-m-anisic acid methyl ester, DTXSID60197480, METHYL 2-(METHYLAMINO)-3-METHOXYBENZOATE, M-ANISIC ACID, 2-(METHYLAMINO)-, METHYL ESTER, AC1L2I6J, Damascenin, SureCN2684575, CHEBI:4311, SCHEMBL2684575, 5296-80-0 (hydrochloride), DTXCID70119971, MFCD05663694, AKOS006292969, methyl3-methoxy-2-(methylamino)benzoate, DB-351966, Methyl 3-methoxy-2-(methylamino)benzoic acid, G11079, Q1158234 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Anthranillic acid derivatives |
| Deep Smiles | COC=O)cccccc6NC)))OC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 196.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-methoxy-2-(methylamino)benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13NO3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRWJIZYZTLTXJI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Logs | -2.507 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.941 |
| Synonyms | damascenine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cNC, cOC |
| Compound Name | Damascenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 195.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 195.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 195.21 |
| 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 | -2.728894457142857 |
| Inchi | InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3 |
| Smiles | CNC1=C(C=CC=C1OC)C(=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Cearensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cultrata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Riparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nigella Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nigella Damascena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all