Methyl 1,4-bisglucosyloxy-3-prenyl-2-naphthoate
PubChem CID: 10031663
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| Compound Synonyms | Methyl 1,4-bisglucosyloxy-3-prenyl-2-naphthoate, 90685-26-0, Methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate, 2-Carbomethoxy-3-prenyl-1,4-naphthohydroquinone-di-O-beta-D-glucoside, Methyl 3-(3-methylbut-2-en-1-yl)-1,4-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-naphthoate, 1,4-Bis(beta-D-glucopyranosyloxy)-3-(3-methyl-2-butenyl)naphthalene-2-carboxylic acid methyl ester, CHEMBL510252, DTXSID90904200, HY-N8101, AKOS040760553, FS-6880, DA-75464, CS-0139953, E88684, methyl 3-(3-methylbut-2-en-1-yl)-1,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})naphthalene-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C29H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZDABLANSWPSGY-GIQZDESDSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -2.614 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.216 |
| Compound Name | Methyl 1,4-bisglucosyloxy-3-prenyl-2-naphthoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5347688232558157 |
| Inchi | InChI=1S/C29H38O14/c1-12(2)8-9-15-18(27(38)39-3)26(43-29-24(37)22(35)20(33)17(11-31)41-29)14-7-5-4-6-13(14)25(15)42-28-23(36)21(34)19(32)16(10-30)40-28/h4-8,16-17,19-24,28-37H,9-11H2,1-3H3/t16-,17-,19-,20-,21+,22+,23-,24-,28+,29+/m1/s1 |
| Smiles | CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cardopatium Corymbosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lonchocarpus Yucatanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Scopolia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sidastrum Tehuacanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all