Inophyllum G-1
PubChem CID: 455254
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| Compound Synonyms | Inophyllum G-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2C(C1)C1CCCCC1C1C3CC3CC12 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C[C@H]OcccO[C@@H]C5C3C)C)))))ccc6[C@H][C@H]%10C))O)))oc=O)cc6cccccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2C(O1)C1CCCOC1C1C3CC3OC21 |
| Classyfire Subclass | Pyranoneoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,15S,16R,17R)-15-hydroxy-4,4,16,17-tetramethyl-9-phenyl-6,12,18-trioxapentacyclo[12.4.0.02,7.03,5.08,13]octadeca-1(14),2(7),8(13),9-tetraen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2c3c(c4c(c2o1)CCCO4)C1CC1O3 |
| Inchi Key | NDJILOHYAHLIPO-DPTYBMPUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | inophyllum g-1 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Inophyllum G-1 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19?,20-,24+/m0/s1 |
| Smiles | C[C@H]1[C@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C6[C@H](C6(C)C)O5)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7506311