GP 11
PubChem CID: 3086253
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| Compound Synonyms | GP 11, 87435-55-0, GP-11, 1-[[(5R,6R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbonyl]amino]-3-(2,2,5,5-tetramethyl-1-oxidopyrrol-3-yl)urea, N'-Podophyllic acid-N-(3-(2,2,5,5-tetramethylpyrrolinenyloxy))semicarbazide, DTXSID701007561, 3-{[Hydroxy(2-{hydroxy[8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxol-6-yl]methylidene}hydrazinyl)methylidene]amino}-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-olate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(C)C1CCC2CC3CCCC3CC2C1C1CCCCC1)CC1CCCC1 |
| Deep Smiles | OCC[C@H]C=O)NNC=O)NC=CCNC5C)C))[O-]))C)C)))))))))[C@H]cccOC))ccc6)OC)))OC))))))cc[C@@H]6O))cccc6)OCO5 |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | OC(NNC(O)C1CCC2CC3OCOC3CC2C1C1CCCCC1)NC1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[[(5R,6R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbonyl]amino]-3-(2,2,5,5-tetramethyl-1-oxidopyrrol-3-yl)urea |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H39N4O10- |
| Scaffold Graph Node Bond Level | O=C(NNC(=O)C1CCc2cc3c(cc2C1c1ccccc1)OCO3)NC1=CCNC1 |
| Inchi Key | ZDNKVESNZAJGCN-XZIDKQEJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | gp-11 |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)NC(=O)NNC(C)=O, CN(C)[O-], CO, c1cOCO1, cOC |
| Compound Name | GP 11 |
| Exact Mass | 627.267 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 627.267 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 627.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H39N4O10/c1-30(2)12-23(31(3,4)35(30)40)32-29(39)34-33-28(38)25-18(13-36)26(37)17-11-20-19(44-14-45-20)10-16(17)24(25)15-8-21(41-5)27(43-7)22(9-15)42-6/h8-12,18,24-26,36-37H,13-14H2,1-7H3,(H,33,38)(H2,32,34,39)/q-1/t18?,24-,25+,26+/m1/s1 |
| Smiles | CC1(C=C(C(N1[O-])(C)C)NC(=O)NNC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C3[C@@H](C2CO)O)OCO4)C5=CC(=C(C(=C5)OC)OC)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075