CID 11968069
PubChem CID: 11968069
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CC(CC2CC(CCCC3CCCCC3)C(C)C(C3CCCCC3)C2C)C(C)C(C2CCCCC2)C1C |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))[C@]O)C=O)C=C/C=CC=Ccccccc6))O)))))))/O))/C6=O)))O))/C=C/C=CC=O)/C=C/cccccc6))O))))))))C=O)[C@@]C/6=O))O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CC(CC2CC(CCCC3CCCCC3)C(O)C(C3CCCCO3)C2O)C(O)C(C2CCCCO2)C1O |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,6Z)-6-[[(3Z,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H42O22 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)C1=CC(=CC2=CC(=CC=Cc3ccccc3)C(=O)C(C3CCCCO3)C2=O)C(=O)C(C2CCCCO2)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZPQVEVQJJKELH-HDOBETQRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3255813953488372 |
| Logs | -0.721 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.43 |
| Synonyms | carthamin, safflower yellow |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, c/C=C/C(=O)C1=C(O)/C(=C/C2=C(O)/C(=C(O)C=Cc)C(=O)CC2=O)C(=O)CC1=O, cO |
| Compound Name | CID 11968069 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 910.217 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 910.217 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 910.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.684594784615391 |
| Inchi | InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,50-57,62-63H,14-15H2/b11-5+,12-6+,21-13-,26-22-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(/C(=C/C3=C(/C(=C(\C=C\C4=CC=C(C=C4)O)/O)/C(=O)[C@@](C3=O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)/C(=O)[C@@](C2=O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all