Atalaphillinine
PubChem CID: 122681
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| Compound Synonyms | Atalaphillinine, 56296-87-8, 6,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one, atalaphyllinine, 7H-Pyrano(2,3-c)acridin-7-one, 3,12-dihydro-6,11-dihydroxy-3,3-dimethyl-5-(3-methyl-2-butenyl)-, CHEMBL508187, DTXSID90204833, AKOS040750615 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10O))c=O)cc[nH]6)cO)ccc6))))))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CCCOC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H23NO4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJMYUQUOPGKBEZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.779 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.542 |
| Synonyms | atalaphyllinine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, c[nH]c |
| Compound Name | Atalaphillinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 377.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 377.4 |
| 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 | -6.758828 |
| Inchi | InChI=1S/C23H23NO4/c1-12(2)8-9-15-21(27)17-19(14-10-11-23(3,4)28-22(14)15)24-18-13(20(17)26)6-5-7-16(18)25/h5-8,10-11,25,27H,9H2,1-4H3,(H,24,26) |
| Smiles | CC(=CCC1=C2C(=C3C(=C1O)C(=O)C4=C(N3)C(=CC=C4)O)C=CC(O2)(C)C)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 Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference:ISBN:9788172360818