Neopodophyllotoxin
PubChem CID: 12313214
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Neopodophyllotoxin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1C(C1CCCCC1)C1CC3CCCC3CC21 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OC[C@@H][C@H]OC=O)[C@@H]5[C@@H]cc7ccOCOc5c9)))))))))cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OC2CC1C(C1CCCCC1)C1CC3OCOC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,11R,12R,15R)-15-(hydroxymethyl)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O8 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C(c1ccccc1)c1cc3c(cc12)OCO3 |
| Inchi Key | IXIUIXFHMVRZSY-XVVDYKMHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | neopodophyllotoxin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c1cOCO1, cOC |
| Compound Name | Neopodophyllotoxin |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(29-9-28-14)7-12(11)20-13(8-23)19(18)22(24)30-20/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H]([C@H](C4=CC5=C(C=C24)OCO5)OC3=O)CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075