Artonin P
PubChem CID: 44258658
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| Compound Synonyms | Artonin P, CHEBI:185640, LMPK12111511, 12,20-dihydroxy-8,8-dimethyl-17-prop-1-en-2-yl-3,9,23-trioxahexacyclo[16.4.1.01,18.02,15.04,13.05,10]tricosa-2(15),4(13),5(10),6,11,20-hexaene-14,19,22-trione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCCC3C2CC2C1CCC13CC21C(C)CCC3C |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=C)CCcc=O)ccO)cccc6oc%10CC%14O3)C=O)C=CC6=O)))O))))))))C=CCO6)C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2C1CCC13OC21C(O)CCC3O |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12,20-dihydroxy-8,8-dimethyl-17-prop-1-en-2-yl-3,9,23-trioxahexacyclo[16.4.1.01,18.02,15.04,13.05,10]tricosa-2(15),4(13),5(10),6,11,20-hexaene-14,19,22-trione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H20O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C23OC12CCc1c3oc2c3c(ccc2c1=O)OCC=C3 |
| Inchi Key | OKKNFQLWCBMTDX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | artonin p |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c=O, cC12OC1(C)C(=O)C(O)=CC2=O, cC=CC, cO, cOC, coc |
| Compound Name | Artonin P |
| Exact Mass | 448.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H20O8/c1-10(2)13-7-12-19(29)18-14(26)8-16-11(5-6-23(3,4)32-16)20(18)31-22(12)25-17(28)9-15(27)21(30)24(13,25)33-25/h5-6,8-9,13,26-27H,1,7H2,2-4H3 |
| Smiles | CC(=C)C1CC2=C(C34C1(O3)C(=O)C(=CC4=O)O)OC5=C(C2=O)C(=CC6=C5C=CC(O6)(C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Rigidus (Plant) Rel Props:Reference:ISBN:9788185042145