IPAD-DB ID | C00509 |
Name | Gnemenoside A |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | - |
Molecular Weight | - |
IUPAC Name | 4-((E)-2-((2S, 3S)-3-(3, 5-dihydroxyphenyl)-4-hydroxy-2-(4-(2-hydroxyacetoxy)phenyl)-2, 3-dihydrobenzofuran-6-yl)vinyl)phenyl 2-hydroxyacetate |
InChI | InChI=1S/C32H26O10/c33-16-28(38)40-24-7-3-18(4-8-24)1-2-19-11-26(37)31-27(12-19)42-32(30(31)21-13-22(35)15-23(36)14-21)20-5-9-25(10-6-20)41-29(39)17-34/h1-15, 30, 32-37H, 16-17H2/b2-1+/t30-, 32+/m0/s1 |
InChIKey | CUFPITAKBXGEHK-PDJQSBJKSA-N |
Canonical SMILES | [H]C1=C(OC(CO)=O)C=CC([C@@H]2[C@@H](C3=CC(O)=CC(O)=C3)C4=C(O)C=C(/C=C/C5=CC([H])=C(OC(CO)=O)C=C5)C=C4O2)=C1 |
PubChem CID | - |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 570.54 |
Hac(Computed by SwissADME) | 42 |
Volume(Computed by ADMETlab 2.0) | 567.601 |
Density(Computed by ADMETlab 2.0) | 1.004 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 10 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 31 |
Flexibility(Computed by ADMETlab 2.0) | 0.323 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -4.051 |
LogD(Computed by ADMETlab 2.0) | 2.67 |
logP(Computed by ADMETlab 2.0) | 3.733 |
TPSA(Computed by SwissADME) | 162.98 |
Hbond Acceptor(Computed by SwissADME) | 10 |
Hbond Donor(Computed by SwissADME) | 5 |
Rotatable Bonds(Computed by SwissADME) | 10 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.72 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 2 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |