Podophyllotoxin, glucoside
PubChem CID: 294472
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| Compound Synonyms | Podophyllotoxin, glucoside, Podophyllotoxin glucoside, 16481-54-2, Podophyllotoxin, .beta.-D-glucopyranoside, Compound NP-008106, Picropodopyllotoxin glycoside, DTXSID80936999, CHEBI:181284, Podophyllotoxin-.beta.-D-glucoside, Podophyllotoxin, .beta.-D-glucoside, NSC163024, NSC401593, ZINC05022629, AKOS040739377, NSC-163024, NS00097009, Podophyllotoxin, 3-.beta.-D-glucopyranoside, G89060, 16-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-10-(3,4,5-TRIMETHOXYPHENYL)-4,6,13-TRIOXATETRACYCLO[7.7.0.0(3),?.0(1)(1),(1)?]HEXADECA-1,3(7),8-TRIEN-12-ONE, 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzouro[6,5-][1,3]benzodioxol-8-one, 8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl hexopyranoside, Furo[3',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-(5.alpha.,5a.beta.,8a.alpha.,9.alpha.)]-, NCGC00385164-01!5-[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 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[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 |
| Class | Lignan lactones |
| Xlogp | 0.4 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Podophyllotoxins |
| Molecular Formula | C28H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXVJTGLCCSFGAT-UHFFFAOYSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.234 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.493 |
| Compound Name | Podophyllotoxin, glucoside |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.4338015658536603 |
| 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 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Podophyllotoxins |
- 1. Outgoing r'ship
FOUND_INto/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Juniperus Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Podophyllum Emodii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients