Podophyllotoxin glucoside
PubChem CID: 161177
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Podophyllotoxin 4-O-glucoside, Podophyllotoxin glucoside, 16481-54-2, podophyllotoxin-4-o-glucoside, (5R,5aR,8aR,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, SP-G Iia, Podophyllotoxin beta-D-glucoside, Podophyllotoxin-beta-D-glucoside, NSC 163024, Podophyllotoxin, 3-beta-D-glucopyranoside, Podophyllotoxin-beta-D-benzylidene glucoside, prostaglandins B, 4,6-O-Benzylide-beta-D-glucopyranosidepodophyllotoxin, Podophyllotoxin, beta-D-glucopyranoside, 9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one (5R-(5alpha,5abeta,8aalpha,9alpha))-, PGB, CHEMBL503644, SCHEMBL2825043, HY-N1977, AKOS040762211, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha,9alpha))-, CS-0018297 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CC3CCCCC3)C3CC4CCCC4CC3C(C3CCCCC3)C12 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@H]COC=O)[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))cccOC))ccc6)OC)))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Lignan lactones |
| Scaffold Graph Node Level | OC1OCC2C(OC3CCCCO3)C3CC4OCOC4CC3C(C3CCCCC3)C12 |
| Classyfire Subclass | Podophyllotoxins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5R,5aR,8aR,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O13 |
| Scaffold Graph Node Bond Level | O=C1OCC2C(OC3CCCCO3)c3cc4c(cc3C(c3ccccc3)C12)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXVJTGLCCSFGAT-QNDDJFOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5357142857142857 |
| Logs | -2.71 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.14 |
| Synonyms | podophyllotoxin-β-d-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@@H](C)OC, c1cOCO1, cOC |
| Compound Name | Podophyllotoxin glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 576.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.4338015658536616 |
| Inchi | InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/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]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| 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 Annona Atemoya (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Antigonon Leptopus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Tephrosia Maxima (Plant) Rel Props:Source_db:npass_chem_all