IPAD-DB ID | C00592 |
Name | Gob D |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 2 4 O 9 |
Molecular Weight | 420.4g/mol |
IUPAC Name | (2S, 3R, 4S, 5S, 6R)-2-[4-[(E)-2-(3, 5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3, 4, 5-triol |
InChI | InChI=1S/C21H24O9/c1-28-16-8-11(2-3-12-6-13(23)9-14(24)7-12)4-5-15(16)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9, 17-27H, 10H2, 1H3/b3-2+/t17-, 18-, 19+, 20-, 21-/m1/s1 |
InChIKey | CVPYYBCSHSCXJQ-DXKBKAGUSA-N |
Canonical SMILES | COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O |
PubChem CID | 13783629 |
DrugBank Accession Number | - |
CAS Registry Number | 140671-07-4 |
Molecular Weight(Computed by SwissADME) | 420.41 |
Hac(Computed by SwissADME) | 30 |
Volume(Computed by ADMETlab 2.0) | 406.76 |
Density(Computed by ADMETlab 2.0) | 1.033 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 9 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 19 |
Flexibility(Computed by ADMETlab 2.0) | 0.316 |
Stero Centers(Computed by ADMETlab 2.0) | 5 |
LogS(Computed by ADMETlab 2.0) | -2.051 |
LogD(Computed by ADMETlab 2.0) | 1.792 |
logP(Computed by ADMETlab 2.0) | 0.46 |
TPSA(Computed by SwissADME) | 149.07 Ų |
Hbond Acceptor(Computed by SwissADME) | 9 |
Hbond Donor(Computed by SwissADME) | 6 |
Rotatable Bonds(Computed by SwissADME) | 6 |
GI Absorption(Computed by SwissADME) | Low |
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) | -8.50 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: NHorOH>5 |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
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 |