Crocetin
PubChem CID: 5281232
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| Compound Synonyms | Crocetin, 27876-94-4, Transcrocetin, trans-Crocetin, 8,8'-Diapocarotenedioic acid, Transcrocetinate, Natural yellow 6, Transcrocetin [INN], (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid, 8,8'-Diapo-psi,psi-carotenedioic acid, Transcrocetinic acid, 8,8-Diapocarotenedioic acid, Transcrocetin [USAN], transcrocetina, transcrocetine, CCRIS 7484, 8,8'-Diapocarotene-8,8'-dioic acid, LEAF-4L7520, CI 75100, EINECS 248-708-0, NSC 407300, CHEBI:3918, LEAF-4L6715, CROCETIN [MI], crocetin sodium salt, NSC-407300, CI-75100, UNII-20TC155L9C, TRANSCROCETIN [WHO-DD], CHEMBL464792, 20TC155L9C, DTXSID201015585, 27876-94-4 (free acid), 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)-, 8,8'-diapo-8,8'-carotenedioic acid, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid, Transcrocetin (USAN), LEAF-4L6715 COMPONENT TRANSCROCETINATE, 8,8'-diapocarotenedioate, .alpha.-Crocetin, Transcrocetin sodium, (ALL-E)-2,6,11,15-TETRAMETHYLHEXADECA-2,4,6,8,10,12,14-HEPTAENEDIOIC ACID, 2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOIC ACID, 2,6,11,15-TETRAMETHYL-, (2E,4E,6E,8E,10E,12E,14E)-, 8,8'-diapo-8,8'-carotenedioate, 8,8'-diapo-psi,psi-carotenedioate, 8,8'-diapocarotene-8,8'-dioate, transcrocetinum, Transcrocetin?, NSC407300, (2Z,4E,6Z,8E,10Z,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid, Crocetin (Standard), MFCD00017359, trans-Crocetin-98%, CROCETIN [INCI], trans-Crocetin - 70%, trans-Crocetin - 98%, 8,8'-Diapo-.psi.,.psi.-carotenedioic acid, Croceic Acid, Transcrocetin, Transcrocetin [USAN:INN], SCHEMBL20977, 8,8''-diapocarotenedioic acid, HY-N2072R, MSK2458, CI 75100 [INCI], DTXCID201473836, HY-N2072, WHO 9931, BDBM50269617, MFCD00064590, AKOS022186332, DB05974, FC63172, LMPR0104010020, 8,8''-diapo-psi,psi-carotenedioic acid, 8,8''-diapo-8,8''-carotenedioic acid, AC-35087, AS-59348, FC158063, LS-14790, CS-0018577, C08588, D11912, Q2714546, TRANSCROCETINATE LIPOSOMAL COMPONENT OF LEAF-4L6715, 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, Crocetintrans-Crocetin, 8,8'-Diapocarotenedioic acid, Transcrocetinate, 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)-(8CI), 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-,(all-E)-, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid8,8''-diapocarotene-8,8''-dioic acid, 504-39-2, 8,8'-Diapo-8,8'-carotenedioic acid, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=O)O))/C)))))/C))))))/C=C/C=C/C=O)O))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, Q8MK44, Q9BGL2 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT30 |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PANKHBYNKQNAHN-MQQNZMFNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.694 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.291 |
| Synonyms | crocetin |
| Esol Class | Very soluble |
| Functional Groups | CC(/C=C/C=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(/C)C(=O)O |
| Compound Name | Crocetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.756429600000001 |
| Inchi | InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Bixa Orellana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15605174 - 5. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279