Crocin
PubChem CID: 5281233
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Crocin, Crocin I, Gardenia Yellow, 42553-65-1, 94238-00-3, Crocine, Crocin 1, alpha-Crocin, crocin-1, Saffron, .alpha.-crocin, Crocetin digentiobiose ester, crocetin di-gentiobiose ester, CHEMBL446785, bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate, DTXSID7046172, CHEBI:79068, 877GWI46C2, 11012-59-2, Crocetin bis(gentiobiosyl) ester, NCGC00160471-01, Bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) 8,8'-diapo-psi,psi-carotenedioate, all-trans-Crocetin di-beta-D-gentiobiosyl ester, Crocin A, bis(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate, CCRIS 678, CCRIS 7705, crocetin digentiobiosyl ester, EINECS 255-881-6, BRN 6473367, UNII-F32BA2H92Z, UNII-877GWI46C2, Crocin-I, HSDB 8211, Natural red 1, EINECS 254-465-1, Natural yellow 19, crocetin digentiobioside, CROCIN [WHO-DD], Crocin - microscopy grade, trans-Crocetin di(beta-D-gentiobiosyl) ester, DTXCID201457, F32BA2H92Z, SCHEMBL1463936, bis(beta-D-gentiobiosyl) crocetin, SEBIKDIMAPSUBY-RTJKDTQDSA-N, HMS3887O07, Crocetin Di(Beta-Gentiobiosyl)Ester, HY-N0697, crocetin di-beta-D-gentiobiose ester, Tox21_111837, BDBM50260195, s9511, AKOS015896765, DB11874, OC08286, NCGC00160471-02, 8,8'-Diapo-.psi.,.psi.-carotenedioic acid, bis(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl) ester, 8,8'-Diapo-psi,psi-carotenedioic acid, bis(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl) ester, beta-D-Glucopyranose, 6-O-beta-D-glucopyranosyl-, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate), DA-72400, FC158408, FS-10544, CROCETIN DI-GENTIOBIOSE ESTER [MI], CAS-42553-65-1, C.I. 75100, CS-0009714, trans-crocetin bis(beta-D-gentiobiosyl) ester, C08589, Q424767, TRANS-CROCETIN DI(.BETA.-D-GENTIOBIOSYL) ESTER, ALL-TRANS-CROCETIN DI-.BETA.-D-GENTIOBIOSYL ESTER, (2E,4E,6E,8E,10E,12E,14E)-Bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl) 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate, (2E,4E,6E,8E,10E,12E,14E)-Bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate, .BETA.-D-GLUCOPYRANOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-TETRAMETHYL-2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOATE), Bis(6-O-?-D-Glucopyranosyl-?-D-glucopyranosyl) 8,8'-diapo-?-?-carotenedioic acid ester, Crocetin digentiobiose ester, bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Uniprot Id | O42713, Q96KQ7, Q9UBT6, O94782, P25094, P21397, P27338 |
| Iupac Name | bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT261, NPT582 |
| Xlogp | -2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H64O24 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCC(COC2CCCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEBIKDIMAPSUBY-RTJKDTQDSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.658 |
| Rotatable Bond Count | 20.0 |
| State | Solid |
| Logd | -2.157 |
| Synonyms | alpha-Crocin, Bis(beta-D-gentiobiosyl) crocetin, C.I. 75100, Crocetin di-beta-D-gentiobiose ester, Crocetin di-gentiobiose ester, Crocetin digentiobioside, Crocine, Natural red 1, Natural yellow 19, Natural yellow 6, Saffron, trans-Crocetin bis(beta-D-gentiobiosyl) ester, a-Crocin, Α-crocin, Bis(b-D-gentiobiosyl) crocetin, Bis(β-D-gentiobiosyl) crocetin, Crocetin di-b-D-gentiobiose ester, Crocetin di-β-D-gentiobiose ester, trans-Crocetin bis(b-D-gentiobiosyl) ester, trans-Crocetin bis(β-D-gentiobiosyl) ester, all-trans-Crocetin di-beta-D-gentiobiosyl ester, all-trans-Crocetin di-beta-delta-gentiobiosyl ester, Crocetin bis(gentiobiosyl) ester, Crocetin digentiobiose ester, Crocin 1, Gardenia yellow, Saffron (JP15), Crocin, alpha-crocin, crocetin-di (β-d-gentiobiosyl) ester (crocin), crocin, crocin-1, crocine, glucoside crocin |
| Functional Groups | CC(/C=C/C=C(C)C(=O)O[C@@H](C)OC)=CC=CC=C(C)C=CC=C(/C)C(=O)O[C@@H](C)OC, CO, CO[C@@H](C)OC |
| Compound Name | Crocin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 976.379 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 976.379 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 977.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 7.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -3.0085264000000054 |
| Inchi | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 |
| Smiles | C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Corsicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Crocus Minimus (Plant) Rel Props:Reference: - 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 Crocus Sieberi (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Daucus Sativus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Gardenia Angusta (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Gardenia Collinsae (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Gardenia Florida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Gardenia Imperialis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Gardenia Latifolia (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Gardenia Lucida (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Gardenia Thailandica (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Gardenia Tubifera (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Gardenia Turgida (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Gardenia Urvillei (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Solanum Jasminoides (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference: