Picrocrocin
PubChem CID: 130796
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| Compound Synonyms | Picrocrocin, 138-55-6, saffron-bitter, Picrocrocine, UNII-ON5B022511, PICROCROCIN [MI], 1-Cyclohexene-1-carboxaldehyde, 4-(beta-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)-, ON5B022511, (R)-4-(beta-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde, CHEBI:53168, DTXSID40160450, (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde, (R)-2,6,6-trimethyl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)cyclohex-1-ene-1-carbaldehyde, (1R)-4-formyl-3,5,5-trimethylcyclohex-3-en-1-yl beta-D-glucopyranoside, Saffronbitter, Safranbitter, (4R)-4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE, 1-Cyclohexene-1-carboxaldehyde, 4-(beta-D-glucopyranosyloxy)-2,6,6-trimethyl-, (R)-, (4R)-2,6,6-trimethyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycyclohexene-1-carbaldehyde, Picrocrocin (Standard), SCHEMBL22180, DTXCID0082941, HY-N4114R, WMHJCSAICLADIN-WYWSWGBSSA-N, HY-N4114, AKOS027326831, (4R)-4-(beta-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde, 1ST15440, AC-34396, AS-79122, MP156887, CS-0032123, NS00094694, C17055, E80643, Q289866, (4R)-4-(b-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde, 1-Cyclohexene-1-carboxaldehyde, 4-(ss-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)-, (4R)-2,6,6-Trimethyl-4-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CC=CCC6)C)C))C=O)))C)))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26O7 |
| Scaffold Graph Node Bond Level | C1=CCC(OC2CCCCO2)CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMHJCSAICLADIN-WYWSWGBSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 4.0 |
| Synonyms | picrocrocin |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C=O, CO, CO[C@@H](C)OC |
| Compound Name | Picrocrocin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.3093373999999998 |
| Inchi | InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Daucus Sativus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
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