CID 44258969
PubChem CID: 44258969
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Multiflorin A, SCHEMBL8221367, CHEBI:168763, LMPK12111899, [(3S,6S)-6-[(3R,5S,6R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | CC=O)OCCO[C@@H]O[C@H]CC)O[C@@H][C@H]C6O))O))Occoccc6=O))cO)ccc6)O)))))))cccccc6))O)))))))))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,6S)-6-[(3R,5S,6R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H32O16 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXOPSQZLBRPJGX-RHTLDPNOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.206 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.191 |
| Synonyms | multiflorin a |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, CO[C@H](C)OC, c=O, cO, cO[C@H](C)OC, coc |
| Compound Name | CID 44258969 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 636.6 |
| 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 | -2.9295769111111127 |
| Inchi | InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10?,17?,19-,21?,22?,23?,24+,25+,28-,29+/m1/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5C(C([C@@H](C(O5)COC(=O)C)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 Arthromeris Mairei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bombax Malabaricum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rosa Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all