Gibberellin A17
PubChem CID: 5460657
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| Compound Synonyms | gibberellin A17, gibberellin 17, GA17, CHEBI:24236, 3-methyl-1H-4,1-benzoxazepine-2,5-quinone, (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4,8-tricarboxylic acid, 7alpha-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,4a,10beta-tricarboxylic acid, (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo(10.2.1.0(1,9).0(3,8))pentadecane-2,4,8-tricarboxylic acid, (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo(10.2.1.01,9.03,8)pentadecane-2,4,8-tricarboxylic acid, (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid, DTXSID901132590, LMPR0104170034, Q27109837, (1I+/-,4aI+/-,4bI(2),10I(2))-7-Hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Np Classifier Class | Gibberellins |
| Deep Smiles | OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))CCC[C@@]6C)C=O)O))))))C=O)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from seeds of Phaseolus vulgaris (kidney bean). Gibberellin A17 is found in many foods, some of which are caraway, opium poppy, guava, and soft-necked garlic. |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C1CCCCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUKMHZZVLPQAOX-CDNFTCFOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -2.351 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.1 |
| Synonyms | 3-methyl-1H-4,1-benzoxazepine-2,5-quinone, GA17, Gibberellin A17, Gibberellin 17, (1alpha,4aalpha,4bbeta,10beta)-7-Hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid, (1α,4aα,4bβ,10β)-7-Hydroxy-1-methyl-8-methylenegibbane-1,4a,10-tricarboxylic acid, gibberellin a(ga17), gibberellin a17, gibberellin ga17 |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | Gibberellin A17 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.949361400000001 |
| Inchi | InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O)C(=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | C20-gibberellin 20-carboxylic acids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Alba (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:ISBN:9788185042145 - 16. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Sechium Edule (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:ISBN:9788185042084; The Unani Pharmacopoeia of India Part-1 Volume-2 - 22. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all