Cyanidin 3-laminaribioside
PubChem CID: 44256721
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| Compound Synonyms | Cyanidin 3-laminaribioside, LMPK12010116 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))CC[C@@H]6O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O)))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CC(OC3CCCCO3)CCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,5S)-2-[(2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H31O16+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CC(OC3CCCCO3)CCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXBNLEZVGITYGW-VVIARYNYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.116 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.193 |
| Synonyms | cyanidin-3-laminaribioside, cyanidin-3-laminariobioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Cyanidin 3-laminaribioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 611.161 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 611.161 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 611.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.3028286372093056 |
| Inchi | InChI=1S/C27H30O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17?,18?,19-,20-,21?,22-,23?,25?,26+,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all