Ajugol
PubChem CID: 6325127
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| Compound Synonyms | Ajugol, 52949-83-4, Leonuride, 3W9VFT5UKU, (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL .BETA.-D-GLUCOPYRANOSIDE, (2S,3S,4R,5R,6S)-6-(((1R,4AS,7S,7AR)-7-HYDROXY-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA(C)PYRAN-1-YL)OXY)-2-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,3,4,5-TETRAOL, .BETA.-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL, .BETA.-D-GLUCOPYRANOSIDE, 1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL, (1S-(1.ALPHA.,4A.ALPHA.,5.ALPHA.,7.ALPHA.,7A.ALPHA.))-, Ajugol, Leonuride, Ajugol (Standard), SCHEMBL4604126, CHEMBL3810218, EX-A8002S, HY-N0914R, CHEBI:228848, HY-N0914, MFCD28902296, MSK171005, s9119, AKOS030526836, CCG-268007, CS-4174, FA74117, AC-35048, DA-60863, MS-25360, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL BETA-D-GLUCOPYRANOSIDE, (2S,3R,4S,5S,6R)-2-{[(1S,4AR,5R,7S,7AS)-5,7-DIHYDROXY-7-METHYL-1H,4AH,5H,6H,7AH-CYCLOPENTA[C]PYRAN-1-YL]OXY}-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, AjugolAjugol, Leonuride, (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, BETA-D-GLUCOPYRANOSIDE, (1S,4AR,5R,7S,7AS)-1,4A,5,6,7,7A-HEXAHYDRO-5,7-DIHYDROXY-7-METHYLCYCLOPENTA(C)PYRAN-1-YL |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C15H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VELYAQRXBJLJAK-XKKWFBPMSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -0.902 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.506 |
| Compound Name | Ajugol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 348.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4220576 |
| Inchi | InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Triphyllum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bauhinia Tomentosa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lippia Javanica (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all