Crocetin gentiobiosylglucosyl ester
PubChem CID: 9940690
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| Compound Synonyms | Crocin II, 55750-84-0, crocetin gentiobiosylglucosyl ester, tricrocin, beta-D-gentiobiosyl beta-D-glucosyl crocetin, Crocin 2, ZF2MOD2N6Y, 1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-Glucopyranose, CHEBI:62771, 1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(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, trans-crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester, trans-crocetin (beta-D-glucosyl)-(beta-D-gentibiosyl) ester, CrocinII, (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (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, 1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose, UNII-ZF2MOD2N6Y, Crocin II (Standard), CHEMBL2311863, SCHEMBL15726728, HY-N0698R, DTXSID80856143, All-trans-crocetin beta-D-gentiobiosyl-beta-D-glucosyl ester, HMS3887O09, trans-Crocetin (beta-D-glucosyl)-(beta-D-gentiobiosyl) ester, HY-N0698, s9232, AKOS030530137, CCG-270508, OC09382, 1ST14868, AC-34859, AS-75256, beta-D-Glucopyranose, 6-o-beta-D-glucopyranosyl-, 1-((2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate), CS-0009715, C17513, Q27132166, trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester, ALL-TRANS-CROCETIN .BETA.-D-GENTIOBIOSYL-.BETA.-D-GLUCOSYL ESTER, TRANS-CROCETIN (.BETA.-D-GLUCOSYL)-(.BETA.-D-GENTIOBIOSYL) ESTER, .BETA.-D-GLUCOPYRANOSE, 6-O-.BETA.-D-GLUCOPYRANOSYL-, 1-((2E,4E,6E,8E,10E,12E,14E)-.BETA.-D-GLUCOPYRANOSYL 2,6,11,15-TETRAMETHYL-2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOATE), Crocetingentiobiosylglucosyl ester, Tricrocin, Crocin 2, ?-D-Glucopyranose 6-O-?-D-glucopyranosyl-1-[(2E,4E,6E,8E,10E,12E,14E)-?-D-gluc opyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCCCC1 |
| 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][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 | 57.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCCCO1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H54O19 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZSBHMFVVLYIQQ-DRVLGOCHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.997 |
| Rotatable Bond Count | 17.0 |
| Logd | -1.496 |
| Synonyms | crocetin- (β-d-gentiobiosyl)-β-d-glucosyl) ester, crocetin-(beta-d-gentiobiosyl)-(beta-d-glucosyl) ester, crocin 2, crocin-2, crocin-2 (β-monogentiobioside-β-d-monoglycosidic ester of α-crocetin) |
| Esol Class | Moderately soluble |
| 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 | Crocetin gentiobiosylglucosyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.326 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 814.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.555752200000004 |
| Inchi | InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | False |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all