Dicrocin
PubChem CID: 25244294
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | dicrocin, Crocin IV, 57710-64-2, crocetin diglucosyl ester, Crocetin diglucopyranoside, bis(beta-D-glucosyl) crocetin, all-trans-crocetin di(beta-D-glucosyl) ester, 8PF1UU481E, bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate, crocetin di(beta-D-glucopyranosyl) ester, trans-crocetin di(beta-D-glucosyl) ester, 1,1'-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate]-b-D-Glucopyranose, bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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, UNII-8PF1UU481E, Bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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, Crocin IV (Standard), trans-Crocetin di-(beta-D-glucosyl) ester, CHEBI:62768, HY-N9371R, DTXSID001312682, HY-N9371, beta-D-Glucopyranose, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate), DA-59766, MS-30971, CS-0159554, C19868, G18172, TRANS-CROCETIN DI-(.BETA.-D-GLUCOSYL) ESTER, Q27132162, ALL-TRANS-CROCETIN DI(.BETA.-D-GLUCOSYL) ESTER, .BETA.-D-GLUCOPYRANOSE, 1,1'-((2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-TETRAMETHYL-2,4,6,8,10,12,14-HEXADECAHEPTAENEDIOATE) |
|---|---|
| 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 | CC(CCCCCCCCCCCCCCC(C)CC1CCCCC1)CC1CCCCC1 |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | 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 |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCCCC(O)OC1CCCCO1)OC1CCCCO1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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 | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O14 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCCO1)OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBZWPZHDUZGTLS-IIDMIUPYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -3.409 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.78 |
| Synonyms | crocetin-di (β-d-glucosyl) ester |
| 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 |
| Compound Name | Dicrocin |
| 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 | -4.0966780000000025 |
| Inchi | InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/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(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)\C |
| 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 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: