Amarogentin
PubChem CID: 115149
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| Compound Synonyms | Amarogentin, 21018-84-8, 5L82GT5I0W, [(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate, AMAROGENTIN [MI], UNII-5L82GT5I0W, sweroside-2'-(3'',5'',3'''-trihydroxydiphenyl)-2''-carboxylic acid ester, CHEBI:2622, (4aR)-5t-ethenyl-6c-[O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy]-4,4ar,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one, 2-(4aS-(4aalpha,5beta,6alpha))-3,3',5-Trihydroxy-(1,1'-biphenyl)-2-carboxylate, (1,1'-Biphenyl)-2-carboxylic acid, 3,3',5-trihydroxy-, 2-ester with 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-1-one, (4aS-(4aalpha,5beta,6alpha))-, (2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(((3S,4R,4aS)-8-oxo-4-vinyl-3,4,4a,5,6,8-hexahydropyrano[3,4-c]pyran-3-yl)oxy)tetrahydro-2H-pyran-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate, (4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl- 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranoside, 1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-((2-O-((3,3',5-trihydroxy(1,1'-biphenyl)-2-yl)carbonyl)-beta-D-glucopyranosyl)oxy)-, (4aS,5R,6S)-, ((2S,3R,4S,5S,6R)-2-(((3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate, (2S,3R,4S,5S,6R)-2-(((3S,4S,4as)-4-ethenyl-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano(3,4-c)pyran-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-(1,1'-biphenyl)-2-carboxylic acid, (2S,3R,4S,5S,6R)-2-{[(3S,4S,4as)-4-ethenyl-8-oxo-3H,4H,4ah,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylic acid, (4aR)-5t-ethenyl-6c-(O(2)-(3,5,3'-trihydroxybiphenyl-2-ylcarbonyl)-beta-D-glucopyranosyloxy)-4,4ar,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-1-one, (4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-6-yl-2-O-((3,3',5-trihydroxybiphenyl-2-yl)carbonyl)-beta-D-glucopyranoside, (4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl-2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranoside, Amarogentin (Standard), C09767, SCHEMBL1031187, GTPL12459, HY-N2447R, DTXSID501029787, HY-N2447, s1273, AKOS015896722, DA-70749, FA146492, CS-0022673, NS00120927, Q3613679 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(CC3CCCCC3CC(C)C3CCCCC3C3CCCCC3)CCC12 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))CCOC6=O)))))))))))[C@@H][C@H][C@@H]6O))O))OC=O)ccO)cccc6cccccc6)O))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1OCCC2CC(OC3OCCCC3OC(O)C3CCCCC3C3CCCCC3)OCC21 |
| Classyfire Subclass | Biphenyls and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H30O13 |
| Scaffold Graph Node Bond Level | O=C1OCCC2CC(OC3OCCCC3OC(=O)c3ccccc3-c3ccccc3)OC=C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBOVHQOUSDWAPQ-WTONXPSSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3793103448275862 |
| Logs | -3.794 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.001 |
| Synonyms | amarogentin, chiratin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cC(=O)OC, cO |
| Compound Name | Amarogentin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 586.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.684613771428573 |
| Inchi | InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Araucaria Araucana (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Calophyllum Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Consolida Oliveriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Drypetes Molunduana (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Enicostema Axillare (Plant) Rel Props:Reference:ISBN:9780387706375 - 11. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Euphorbia Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Gentiana Kurroo (Plant) Rel Props:Reference:ISBN:9780387706375 - 14. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Reference:ISBN:9789327275590 - 15. Outgoing r'ship
FOUND_INto/from Lophozia Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Monnina Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Nitraria Tangutorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Polygala Fallax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Sphenoclea Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Source_db:npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Wettsteinia Inversa (Plant) Rel Props:Source_db:npass_chem_all