Proresidor
PubChem CID: 73047
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| Compound Synonyms | Proresidor, 3268-19-7, SP G, LW8IK05ASY, Spg 827, PODOFILOX BENZYLIDENE GLYCOSIDE, (5R,5aR,8aR,9R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-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, 5,8,8a,9-tetrahydro-9-[[4,6-O-(phenylmethylene)-beta-d-glucopyranosyl]oxy]-5-(3,4,5-trimethoxyphenyl)-, [5R-(5alpha,5abeta,8aalpha,9alpha)]-, NSC 42076, Podophyllotoxin-benziliden-glucosid, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-((4,6-O-(phenylmethylene)-beta-d-glucopyranosyl)oxy)-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-, EINECS 221-880-4, Podophyllotoxin o-benzylidene-.beta.-D-glucopyranoside, NSC-42076, Podophyllotoxin-benziliden-glucosid [German], Podophyllotoxin O-benzylidene-beta-D-glucopyranoside, Podophyllotoxin, 4,6-O'-benzylidene-beta-D-glucoside, 4,6-O-Benzylidene-beta-D-glucopyranoside podophyllotoxin, UNII-LW8IK05ASY, Podophyllotoxin-7-O-glucoside, SCHEMBL3023342, DTXSID90911575, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 5,8,8A,9-TETRAHYDRO-9-((4,6-O-(PHENYLMETHYLENE)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-(3,4,5-TRIMETHOXYPHENYL)-, (5R,5AR,8AR,9R)-, Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5ah)-One,5,8,8a,9-tetrahydro-9-[[4,6-o-(phenylmethylene)-beta-D-glucopyranosyl]oxy]-5-(3,4,5-trimethoxyphenyl)-,[5r-(5alpha,5abeta,8aalpha,9alpha)]-, Furo[3a(2),4a(2):6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-9-[[4,6-O-(phenylmethylene)-I(2)-D-glucopyranosyl]oxy]-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR,9R)-, Podophyllotoxin 1-O--D-glycoside, Podophyllotoxin 4-O-glucoside, NSC 163024, Podophyllotoxin-4-O--D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CC3CCC4CC(C5CCCCC5)CCC4C3)C3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]COCO[C@H]6[C@@H][C@H]%10O))O))))cccccc6 |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCC4OC(C5CCCCC5)OCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12 |
| Classyfire Subclass | Podophyllotoxins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,5aR,8aR,9R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-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 | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H36O13 |
| Scaffold Graph Node Bond Level | O=C1OCC2C(OC3CCC4OC(c5ccccc5)OCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Inchi Key | SBPPWJIDARICBS-PGCXOGMSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | podophyllotoxin-4-o-glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC, c1cOCO1, cC(OC)OC, cOC |
| Compound Name | Proresidor |
| Exact Mass | 664.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 664.7 |
| 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/C35H36O13/c1-39-23-9-17(10-24(40-2)31(23)41-3)26-18-11-21-22(45-15-44-21)12-19(18)30(20-13-42-33(38)27(20)26)47-35-29(37)28(36)32-25(46-35)14-43-34(48-32)16-7-5-4-6-8-16/h4-12,20,25-30,32,34-37H,13-15H2,1-3H3/t20-,25+,26+,27-,28+,29+,30-,32+,34?,35-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CC=C8)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 Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075