CID 11979494
PubChem CID: 11979494
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| Compound Synonyms | PODOPHYLLIN, Podophyllum resin, 9000-55-9, 8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid, 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, Podophylline, KOUZYZCESNTXJO-UHFFFAOYSA-N, AKOS040764336, DB09094, FP01532, Podophyllin resin - from Podophyllum emodii, EN300-28266020, Q22075831, bis(16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one), bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 433.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OCCCO)cccOCOc5cc9CC%13C=O)O)))cccOC))ccc6)OC)))OC.OCCCO)cccOCOc5cc9CC%13C=O)O)))cccOC))ccc6)OC)))OC.COcccccc6OC)))OC))))CCC=O)OCC5Ccc9ccOCOc5c9)))))))))O.COcccccc6OC)))OC))))CCC=O)OCC5Ccc9ccOCOc5c9)))))))))O |
| Heavy Atom Count | 122.0 |
| Classyfire Class | Aryltetralin lignans |
| Classyfire Subclass | 9,9p-dihydroxyaryltetralin lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid, 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C88H92O34 |
| Inchi Key | KOUZYZCESNTXJO-UHFFFAOYSA-N |
| Rotatable Bond Count | 20.0 |
| Synonyms | podophyllin |
| Functional Groups | CC(=O)O, CO, COC(C)=O, c1cOCO1, cOC |
| Compound Name | CID 11979494 |
| Exact Mass | 1692.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1692.55 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1693.6 |
| Covalent Unit Count | 4.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/2C22H24O9.2C22H22O8/c2*1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26, 2*1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h2*4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26), 2*4-7,13,18-20,23H,8-9H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O.COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20707875 - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20707875 - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20707875 - 4. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20707875 - 5. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:ISBN:9788172361266