Citroside A
PubChem CID: 14312562
Connections displayed (default: 10).
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| Compound Synonyms | Citroside A, Citroside B, 120330-44-1, CHEBI:69850, 3-Buten-2-one, 4-[(2R,4S)-2-(beta-D-glucopyranosyloxy)-4-hydroxy-2,6,6-trimethylcyclohexylidene]-, (3R)-, CHEMBL1814429, DTXSID701318300, HY-N9046, AKOS040761513, (1R,5S)-5-Hydroxy-1,3,3-trimethyl-2-(3-oxobut-1-en-1-ylidene)cyclohexyl beta-D-glucopyranoside, DA-62353, CS-0149597, Q27138189, 4-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexylidene]but-3-en-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | OC[C@H]O[C@@H]O[C@]C)C[C@@H]O)CCC6=C=CC=O)C)))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H30O8 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTODSGVDHGMKSN-SIEIHWOKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7894736842105263 |
| Logs | -1.272 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.142 |
| Synonyms | citroside a, citroside b |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Citroside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9513342000000005 |
| Inchi | InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1 |
| Smiles | CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Genevensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Breea Segeta (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cirsium Setosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Erythroxylum Cambodianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eupatorium Compositifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Glochidion Sphaerogynum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pinguicula Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Tarenaya Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients