Pyranofoline
PubChem CID: 9798626
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| Compound Synonyms | Pyranofoline, CHEMBL1668600, 82644-79-9, 5,10-dihydroxy-12-methoxy-2,2,11-trimethylpyrano(3,2-b)acridin-6-one, 5,10-dihydroxy-12-methoxy-2,2,11-trimethylpyrano[3,2-b]acridin-6-one, DTXSID901344357, BDBM50336484, 2,11-Dihydro-5,10-dihydroxy-12-methoxy-2,2,11-trimethyl-6H-pyrano[3,2-b]acridin-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3CCCCC3CC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COccOCC)C)C=Cc6ccc%10nC)ccc6=O))cccc6O))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CC3OCCCC3CC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O60911 |
| Iupac Name | 5,10-dihydroxy-12-methoxy-2,2,11-trimethylpyrano[3,2-b]acridin-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT601 |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2cc3c(cc12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTPJHHASTKGQAW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.821 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.93 |
| Synonyms | pyranofoline |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, cn(c)C |
| Compound Name | Pyranofoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| 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 | -5.444080338461538 |
| Inchi | InChI=1S/C20H19NO5/c1-20(2)9-8-11-17(24)13-15(19(25-4)18(11)26-20)21(3)14-10(16(13)23)6-5-7-12(14)22/h5-9,22,24H,1-4H3 |
| Smiles | CC1(C=CC2=C(C3=C(C(=C2O1)OC)N(C4=C(C3=O)C=CC=C4O)C)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 Clematis Flammula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Lactea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Hortia Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all