Citrinin
PubChem CID: 54680783
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| Compound Synonyms | citrinin, 518-75-2, (-)-citrinin, Citriain, NSC 186, (3R,4S)-4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid, CCRIS 175, HSDB 3473, EINECS 208-257-2, 4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid, BRN 0088597, 3S697X6SNZ, NSC186, NSC-186, CITRININ [HSDB], CITRININ [IARC], (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid, CITRININ [MI], 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R-trans)-, MFCD00006912, DTXSID8020333, CHEBI:48707, 5-18-09-00061 (Beilstein Handbook Reference), 3,4-Dihydro-8-hydroxy-3,4,5-trimethyl-6H-6-oxobenzo(c)pyran-7-carboxylic acid, (3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid, (3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid, 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R,4S)-, Citrinin 100 microg/mL in Acetonitrile, CITRININ (IARC), 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, citrinine, UNII-3S697X6SNZ, 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R-trans)-, Citrinin (6CI), (3R,4S)-4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid, (-)-Citrinin, 4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid, NSC 186, Citrinin, 98%, Spectrum_000451, Spectrum2_000734, Spectrum3_000240, Spectrum4_001804, Spectrum5_000507, BSPBio_001919, KBioGR_002411, KBioSS_000931, SPECTRUM210186, DivK1c_000646, SCHEMBL157775, SPBio_000688, SCHEMBL24312832, CHEBI:48708, HMS502A08, KBio1_000646, KBio2_000931, KBio2_003499, KBio2_006067, KBio3_001419, MSK7220, CBGDIJWINPWWJW-IYSWYEEDSA-N, NINDS_000646, DTXCID601031301, HMS1923C05, CCG-39048, MSK7220-100A, AKOS030254668, FC20467, SDCCGMLS-0066537.P001, IDI1_000646, NCGC00160164-01, NCGC00160164-02, NCGC00160164-03, NCI60_001544, Citrinin solution in Acetonitrile, 100ug/mL, E80637, Q420354, SR-05000002496, WLN: T66 CO HV AUT&J D1 E1 G1 IVQ JQ, SR-05000002496-1, Citrinin, from Penicillium citrinum, >=98% (HPLC), Q63392265, (3R,4S)4,6Dihydro8hydroxy3,4,5trimethyl6oxo3H2benzopyran7carboxylic acid, (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid, (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-2-benzopyran-7-carboxylic acid, (3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-3,4-dihydroisochromene-7-carboxylic acid, (3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-2-benzopyran-7-carboxylic acid, 3H2Benzopyran7carboxylic acid, 4,6dihydro8hydroxy3,4,5trimethyl6oxo, (3R,4S), 3H2Benzopyran7carboxylic acid, 4,6dihydro8hydroxy3,4,5trimethyl6oxo, (3Rtrans), 8-Hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid #, rel-(3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid, 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-,(3R,4S)-, 3H-2-Benzopyran-7-carboxylic acid,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R-trans)-, 4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo, (3R-trans)-3H-2-benzopyran-7-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Azaphilones |
| Deep Smiles | C[C@H]OC=CC=CC)C=CC6=O))C=O)O)))O)))[C@@H]6C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCCC2CCOCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT51, NPT665, NPT669, NPT1472 |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC=C2CCOC=C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBGDIJWINPWWJW-IYSWYEEDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.653 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.103 |
| Synonyms | citrinin |
| Esol Class | Soluble |
| Functional Groups | CC1=C2CCOC=C2C(=O)C(C(=O)O)=C1O |
| Compound Name | Citrinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.42805 |
| Inchi | InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hydnocarpus Wightianus (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients