Gibberellin A53
PubChem CID: 440914
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| Compound Synonyms | Gibberellin A53, 51576-08-0, gibberellin 53, GA53, (1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid, CHEBI:27433, DTXSID20331540, (1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid, (1alpha,4aalpha,4bbeta,10beta)-7-hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid, 7alpha-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, (1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo(10.2.1.0(1,9).0(3,8))pentadecane-2,4-dicarboxylic acid, (1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo(10.2.1.01,9.03,8)pentadecane-2,4-dicarboxylic acid, DTXCID70282634, LMPR0104170007, C06094, Q27103126 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| 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)))))))C)CCC[C@@]6C)C=O)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Vicia faba and spinach (Spinacia oleracea). Gibberellin A53 is found in many foods, some of which are sapodilla, cowpea, sorghum, and garden tomato. |
| Scaffold Graph Node Level | CC1CC23CC1CCC2C1CCCCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| 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,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O5 |
| Scaffold Graph Node Bond Level | C=C1CC23CC1CCC2C1CCCCC1C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZEMYYICWZPENF-VOLTXKGXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.883 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.392 |
| Synonyms | GA53, Gibberellin 53, (1alpha,4Aalpha,4bbeta,10beta)-7-hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid, (1a,4Aalpha,4bbeta,10b)-7-hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylate, (1a,4Aalpha,4bbeta,10b)-7-hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid, (1alpha,4Aalpha,4bbeta,10beta)-7-hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylate, (1Α,4aalpha,4bbeta,10β)-7-hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylate, (1Α,4aalpha,4bbeta,10β)-7-hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid, 13-Hydroxy GA12, 13-Hydroxygibberellin A12, Gibberellin A53, Gibberellin GA53, gibberellin a53, gibberellin ga53 |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO |
| Compound Name | Gibberellin A53 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| 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 | -3.2795218000000004 |
| Inchi | InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)(C)C(=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | C20-gibberellin 6-carboxylic acids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (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:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Source_db:fooddb_chem_all - 18. Outgoing r'ship
FOUND_INto/from Sechium Edule (Plant) Rel Props:Source_db:fooddb_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:Source_db:fooddb_chem_all - 22. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all