Picropodophyllin-
PubChem CID: 10918890
Connections displayed (default: 10).
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| Compound Synonyms | Picropodophyllin-, A-D-glucoside, HY-N12034, Picropodophyllin 4-O-beta-D-glucoside, CS-0890742, 1400-92-6 |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,5aR,8aS,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 |
| Xlogp | 0.4 |
| Molecular Formula | C28H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXVJTGLCCSFGAT-AWXBQYDWSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -2.71 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.14 |
| Compound Name | Picropodophyllin-, A-D-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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/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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimorphotheca Sinuata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Capitata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Mexicanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients