Corosin
PubChem CID: 286498
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| Compound Synonyms | Corosin, 53527-49-4, Capsularone, Vismiaefolic acid, 2,3,19-trihydroxyurs-12-ene-23,28-dioic acid, Trachelosperogenin A, 2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid, DTXSID80301608, CHEBI:167968, NSC144943, NSC-144943 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | OCCCC)CCC6O))C)C=O)O)))CCCC6CC=CC6C)CCCC6CC)O)CC)CC6)))))C=O)O))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Corchorus olitorius (Jew's mallow). Corosin is found in tea, herbs and spices, and green vegetables. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O7 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | FYGSMJAMPMZYFS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Capsularone, Corosin, Trachelosperogenin A, Vismiaefolic acid, Trachelosperogenin a, 3b,12b,28-Trihydroxy-7,11,15-trioxo-25,26,27-trisnorlanost-8-en-24-Oic acid, 3b,12b-Dihydroxy-4a-hydroxymethyl-4b,14a-dimethyl-7,11,15-trioxo-5a-chol-8-en-24-Oic acid, 9ci, 4-[5,16-Dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoate, Lucidenate J, 2,3,12-Trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate, capsularone, corosin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | Corosin |
| Kingdom | Organic compounds |
| Exact Mass | 518.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36) |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Capsularis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Corchorus Olitorius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279