beta-D-glucosyl crocetin
PubChem CID: 10368299
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| Compound Synonyms | beta-D-glucosyl crocetin, 58050-17-2, Crocetin, A-D-glucopyranoside, crocetin beta-D-glucosyl ester, Crocetin beta-D-glucopyranoside, crocetin beta-D-glucopyranosyl ester, crocetin mono(beta-D-glucosyl) ester, trans-crocetin beta-D-glucosyl ester, all-trans-crocetin mono(beta-D-glucosyl) 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-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid, beta-D-Glucopyranose, 1-[hydrogen (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate], 1-O-[(2E,4E,6E,8E,10E,12E,14E)-15-carboxy-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoyl]-beta-D-glucopyranose, SCHEMBL19513742, CHEBI:62765, Crocetin I(2)-D-glucosyl ester, DTXSID901310257, HY-N9372, DA-72398, CS-0159556, C19867, Q27132155 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| 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)))))C))))))/C)))))/C))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| 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-(hydroxymethyl)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 | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O9 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVGODNZUEWDIPM-YXRLTKITSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.446 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.758 |
| Synonyms | crocetin -di-(beta-d-glucosyl) ester, mono-beta-d-glucosyl ester of crocetin |
| Esol Class | Poorly 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 |
| Compound Name | beta-D-glucosyl crocetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.399954200000001 |
| Inchi | InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/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)O)O)O)/C=C/C=C(\C)/C(=O)O |
| Nring | 1.0 |
| 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