Top 53
PubChem CID: 177859
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| Compound Synonyms | TOP-53, 148262-19-5, Top 53, 6L4LBD7SCF, (5R,5aR,8aR,9S)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one, TOP-53 FREE BASE, TOP53, CHEBI:134547, 4-(2-((2-dimethylaminoethyl)methylamino)ethyl)-4'-O-demethyl-4-desoxypodophyllotoxin, (5R,5aR,8aR,9S)-9-(2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, 4'-demethyl-4beta-(2-{N-[2-(N',N'-dimethylamino)ethyl]-N-methylamino}ethyl)-4-desoxypodophyllotoxin, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 9-(2-((2-(DIMETHYLAMINO)ETHYL)METHYLAMINO)ETHYL)-5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R,5AR,8AR,9S)-, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 9-(2-((2-(DIMETHYLAMINO)ETHYL)METHYLAMINO)ETHYL)-5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R-(5.ALPHA.,5A.BETA.,8A.ALPHA.,9.BETA.))-, (5R,5aR,8aR,9S)-9-(2-((2-(dimethylamino)ethyl)(methyl)amino)ethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro(3',4':6,7)naphtho(2,3-d)(1,3)dioxol-6(5aH)-one, 4'-demethyl-4beta-(2-(N-(2-(N',N'-dimethylamino)ethyl)-N-methylamino)ethyl)-4-desoxypodophyllotoxin, UNII-6L4LBD7SCF, SCHEMBL20800121, DTXSID10933355, (5R,5AR,8AR,9S)-9-(2-((2-(DIMETHYLAMINO)ETHYL)METHYLAMINO)ETHYL)-5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, [5R-(5alpha,5abeta,8aalpha,9beta)]-9-[2-[N-[2-(Dimethylamino)ethyl]-N-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6-one, 9-(2-{[2-(Dimethylamino)ethyl](methyl)amino}ethyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 9-(2-((2-(DIMETHYLAMINO)ETHYL)METHYLAMINO)ETHYL)-5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R-(5ALPHA,5ABETA,8AALPHA,9BETA))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))CCNCCNC)C))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2CC3CC4OCOC4CC3C(C3CCCCC3)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,5aR,8aR,9S)-9-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36N2O7 |
| Scaffold Graph Node Bond Level | O=C1OCC2Cc3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Inchi Key | KLCCMMSKRMSMKI-QVNMXXJYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | top-53 |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O, c1cOCO1, cO, cOC |
| Compound Name | Top 53 |
| Exact Mass | 512.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 512.6 |
| 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/C28H36N2O7/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3/t17-,20-,25-,26+/m1/s1 |
| Smiles | CN(C)CCN(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC |
| 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