(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID: 6917988
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| Compound Synonyms | 105655-99-0, NK 611 free acid, NK-611 free acid, VLN3VGF679, VP 19, VP-19, 2'-Dimethylamino-2'-deoxyetoposide, UNII-VLN3VGF679, NK-611, (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 9-((2-deoxy-2-(dimethylamino)-4,6-O-(1R)-ethylidene-beta-D-glucopyranosyl)oxy)-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-DEOXY-2-(DIMETHYLAMINO)-4,6-O-(1R)-ETHYLIDENE-.BETA.-D-GLUCOPYRANOSYL)OXY)-5,8,8A,9-TETRAHYDRO-5-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, (5R,5AR,8AR,9S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CC3CCC4CCCCC4C3)C3CC4CCCC4CC3C(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)))))))))O[C@@H]O[C@@H]CO[C@H]O[C@H]6[C@@H][C@H]%10NC)C)))O))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCC4OCOCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12 |
| Classyfire Subclass | Podophyllotoxins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H37NO12 |
| Scaffold Graph Node Bond Level | O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Inchi Key | ZKSNZYLCOXUJIR-VOKUKXJJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | nk-611 |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, CO[C@@H](C)OC, c1cOCO1, cO, cOC |
| Compound Name | (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Exact Mass | 615.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 615.232 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 615.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H37NO12/c1-13-38-11-22-29(42-13)27(34)25(32(2)3)31(43-22)44-28-16-9-19-18(40-12-41-19)8-15(16)23(24-17(28)10-39-30(24)35)14-6-20(36-4)26(33)21(7-14)37-5/h6-9,13,17,22-25,27-29,31,33-34H,10-12H2,1-5H3/t13-,17+,22-,23-,24+,25-,27-,28-,29-,31+/m1/s1 |
| Smiles | C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N(C)C)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 Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075