IPAD-DB ID | C00535 |
Name | Gob C |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 2 2 O 8 |
Molecular Weight | 390.4g/mol |
IUPAC Name | (2S, 3R, 4S, 5S, 6R)-2-[4-[(E)-2-(3, 5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3, 4, 5-triol |
InChI | InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9, 16-26H, 10H2/b2-1+/t16-, 17-, 18+, 19-, 20-/m1/s1 |
InChIKey | RUOKEYJFAJITAG-CUYWLFDKSA-N |
Canonical SMILES | C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O |
PubChem CID | 5322089 |
DrugBank Accession Number | - |
CAS Registry Number | 38963-95-0, 50450-48-1 |
Molecular Weight(Computed by SwissADME) | 390.38 |
Hac(Computed by SwissADME) | 28 |
Volume(Computed by ADMETlab 2.0) | 380.673 |
Density(Computed by ADMETlab 2.0) | 1.025 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 8 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 19 |
Flexibility(Computed by ADMETlab 2.0) | 0.263 |
Stero Centers(Computed by ADMETlab 2.0) | 5 |
LogS(Computed by ADMETlab 2.0) | -2.104 |
LogD(Computed by ADMETlab 2.0) | 1.861 |
logP(Computed by ADMETlab 2.0) | 0.45 |
TPSA(Computed by SwissADME) | 139.84 Ų |
Hbond Acceptor(Computed by SwissADME) | 8 |
Hbond Donor(Computed by SwissADME) | 6 |
Rotatable Bonds(Computed by SwissADME) | 5 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | Yes |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -7.95 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: NHorOH>5 |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
Muegge(Computed by SwissADME) | No, 1 violation: H-don>5 |
Bioavailability Score(Computed by SwissADME) | 0.55 |