Loquatifolin A
PubChem CID: 131751016
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| Compound Synonyms | Loquatifolin A, 2-[[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, 2-((3-(3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-((6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl)oxyoxan-2-yl)methoxy)-6-methyloxane-3,4,5-triol, CHEBI:172837 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2CC2CCC(CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | C=CCOCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))))))CC/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Eriobotrya japonica (loquat). Loquatifolin A is found in loquat and fruits. |
| Scaffold Graph Node Level | C1CCC(OCC2OCCCC2OC2CCC(OC3CCCCO3)CO2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H66O18 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2OCCCC2OC2CCC(OC3CCCCO3)CO2)OC1 |
| Inchi Key | OJGRBKZBRBHZGE-NBVRZTHBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| State | Solid |
| Synonyms | (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->4)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside], Loquatifolin A, loquatifolin a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CC=C(C)C, CO, COC(C)OC |
| Compound Name | Loquatifolin A |
| Kingdom | Organic compounds |
| Exact Mass | 822.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.425 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 822.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-32(49)28(45)34(22(54-38)16-50-35-29(46)25(42)23(40)19(5)51-35)56-37-31(48)27(44)33(21(7)53-37)55-36-30(47)26(43)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+ |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C)O)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Oligosaccharides |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:fooddb_chem_all