beta-D-gentiobiosyl crocetin
PubChem CID: 10461942
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| Compound Synonyms | Crocin III, 55750-85-1, Crocin 3, beta-D-gentiobiosyl crocetin, trans-Crocetin (beta-D-gentiobiosyl) ester, CHEMBL450567, CHEBI:62769, crocetin mono(beta-gentiobiosyl) ester, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(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]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid, trans-crocetin beta-D-gentiobiosyl ester, all-trans-crocetin mono(beta-D-gentiobiosyl) ester, crocin-3, 1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose, Crocin III (Standard), SCHEMBL15726711, HY-N6644R, DTXSID901318732, HY-N6644, BDBM50260196, AKOS040763795, DA-62506, MS-30972, CS-0062877, C19869, E80775, Q27132163, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-16-oxo-16-(((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)oxy)hexadeca-2,4,6,8,10,12,14-heptaenoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| 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)))))C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | O42713 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(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]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O14 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VULLCGFNYWDRHL-YJOFKXFJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.88 |
| Rotatable Bond Count | 14.0 |
| Logd | -1.469 |
| Synonyms | crocin 3, crocin-3, crocin-3 (β-monogentiobioside of α-crocetin) |
| Esol Class | Moderately soluble |
| Functional Groups | CC(/C=C/C=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(/C)C(=O)O[C@@H](C)OC, CO, CO[C@@H](C)OC |
| Compound Name | beta-D-gentiobiosyl crocetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 652.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.852728400000001 |
| Inchi | InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/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 |
| Nring | 2.0 |
| 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