7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6-hydroxy-3,3-dimethyl-
PubChem CID: 5479541
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| Compound Synonyms | 13396-93-5, 7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6-hydroxy-3,3-dimethyl-, 6-hydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one, N-Demethylnoracronycine, des-N-methylnoracronycine, Des-N-methyl-noracronycine, CHEMBL454569, DTXSID20158436, CHEBI:229180, 3,3-Dimethyl-6-hydroxy-3,12-dihydroxy-7H-pyrano(2,3-c)acridin-7-one, 3,3-dimethylpyrano[2,3-c]acridine-6,7-diol, 6-hydroxy-3,3-dimethyl-3,12-dihydro-7h-pyrano[3,2-h]acridin-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | OcccOCC)C)C=Cc6cc%10c=O)cc[nH]6)cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CCCOC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H15NO3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPWNPBFZWFWZNJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.95 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.215 |
| Synonyms | de-n-methyl-noracronycine, de-n-methylnoracro-nycine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, c[nH]c |
| Compound Name | 7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6-hydroxy-3,3-dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 293.3 |
| 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 | -5.4811054909090915 |
| Inchi | InChI=1S/C18H15NO3/c1-18(2)8-7-11-14(22-18)9-13(20)15-16(11)19-12-6-4-3-5-10(12)17(15)21/h3-9,20H,1-2H3,(H,19,21) |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2NC4=CC=CC=C4C3=O)O)C |
| Nring | 4.0 |
| 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 Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Pentaphylla (Plant) Rel Props:Reference:ISBN:9788172360818 - 5. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all