5-O-Methylalloptaeroxylin
PubChem CID: 441968
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| Compound Synonyms | Perforatin A, 5-O-Methylalloptaeroxylin, O-Methylalloptaeroxylin, 35930-31-5, CHEBI:2108, CHEMBL2164965, C09014, 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 5-methoxy-2,8,8-trimethyl-, AC1L9C0W, 5-methoxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-one, DTXSID50331694, AKOS040735004, Q27105555 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CCC1CCCCC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COcccOCC)C)C=Cc6cc%10c=O)cco6)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2C1CCC1OCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-methoxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccoc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KADZFFQFRJPWDH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -5.11 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.702 |
| Synonyms | perforatin a |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | 5-O-Methylalloptaeroxylin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| 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 | -3.1048600000000004 |
| Inchi | InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3 |
| Smiles | CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Harrisonia Abyssinica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Harrisonia Bennettii (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hymenodictyon Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all