Chlorogenin
PubChem CID: 12303065
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| Compound Synonyms | Chlorogenin, 562-34-5, UNII-K8Z178V1DG, K8Z178V1DG, CHLOROGENIN [MI], 5alpha-Spirostan-3beta,6alpha-diol, (25R)-, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol, DTXSID30903919, (25R)-5.ALPHA.-SPIROSTAN-3.BETA.,6.ALPHA.-DIOL, SPIROSTAN-3,6-DIOL, (3.BETA.,5.ALPHA.,6.ALPHA.,25R)-, F-Chlorogenin, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16,19-diol, SCHEMBL330411, CHEMBL2047364, CHEBI:188325, DTXCID501331879, (25r)-5a-spirostane-3b,6a-diol, AKOS040763844, FS-7297, DA-51854, CS-0530796, NS00093688, Q27282108, SPIROSTAN-3,6-DIOL, (3BETA,5ALPHA,6ALPHA,25R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@H]O)[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Description | F-chlorogenin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. F-chlorogenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). F-chlorogenin can be found in soft-necked garlic, which makes F-chlorogenin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O4 |
| Scaffold Graph Node Bond Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZNPHSFXILSZTM-JUGSJECZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.844 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.742 |
| Synonyms | chlorogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC |
| Compound Name | Chlorogenin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.766899000000002 |
| Inchi | InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Steroids |
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