Clerodendrin
PubChem CID: 5488004
Connections displayed (default: 10).
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| Compound Synonyms | Clerodendrin, 119738-57-7, (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, DTXSID10152569, Apigenin-7-O-glucuronopyranosyl(1-2)-glucuronopyranoside, beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-beta-D-glucopyranuronosyl-, apigenin-7-O-glucuronopyranosyl(1--2)-glucuronopyranoside, (2S,3S,4S,5R,6R)-6-((2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, C27H26O17, DTXCID1075060, HY-N2426, AKOS040751215, DA-72271, MS-30796, CS-0022639, E87166 |
|---|---|
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Description | Apigenin 7-o-diglucuronide is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Apigenin 7-o-diglucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Apigenin 7-o-diglucuronide can be found in common verbena, which makes apigenin 7-o-diglucuronide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H26O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJFTVAAHLRFBST-DBFWEQBMSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.422 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.123 |
| Compound Name | Clerodendrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.117 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 622.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8451173090909117 |
| Inchi | InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Apollonias Barbujana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Hanseniana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Blumea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceanothus Velutinus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Chlorophytum Borivilianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dipterocarpus Dyeri (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Kopsia Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Lasianthus Fordii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ledebouria Socialis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Lycopus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Persea Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients