Alatanin 2
PubChem CID: 44256852
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| Compound Synonyms | Alatanin 2, CHEBI:166599, LMPK12010247, [(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1CCC1CCCCC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6)OC)))O)))))))))O))))))))CC[C@@H]6OC=O)/C=C/cccOC))ccc6)OC)))O))))))))))O))O)))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OC2CC3CCCCC3OC2C2CCCCC2)OC1COC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H43O20+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)OC1COC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHSMFVLHRTWFOO-GPVCNSJHSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.076 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.694 |
| Synonyms | alatanin 2 |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Alatanin 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 831.235 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 831.235 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 831.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.759600803389833 |
| Inchi | InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1/t27?,28?,31-,32?,33?,34?,35?,37-,38-,39-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C(O[C@H](C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all