IPAD-DB ID | C00530 |
Name | Miyabenol C |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 4 2 H 3 2 O 9 |
Molecular Weight | 680.7g/mol |
IUPAC Name | 5-[(2R, 3R)-6-hydroxy-4-[(2S, 3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2, 3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2, 3-dihydro-1-benzofuran-3-yl]benzene-1, 3-diol |
InChI | InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21, 38, 40-49H/b4-1+/t38-, 40+, 41+, 42-/m1/s1 |
InChIKey | RKFYYCKIHVEWHX-YOBICRQBSA-N |
Canonical SMILES | C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O |
PubChem CID | 6475924 |
DrugBank Accession Number | - |
CAS Registry Number | 109605-83-6 |
Molecular Weight(Computed by SwissADME) | 680.7 |
Hac(Computed by SwissADME) | 51 |
Volume(Computed by ADMETlab 2.0) | 695.555 |
Density(Computed by ADMETlab 2.0) | 0.978 |
nRing(Computed by ADMETlab 2.0) | 8 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 9 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 45 |
Flexibility(Computed by ADMETlab 2.0) | 0.133 |
Stero Centers(Computed by ADMETlab 2.0) | 4 |
LogS(Computed by ADMETlab 2.0) | -2.924 |
LogD(Computed by ADMETlab 2.0) | 4.104 |
logP(Computed by ADMETlab 2.0) | 8.33 |
TPSA(Computed by SwissADME) | 160.07 Ų |
Hbond Acceptor(Computed by SwissADME) | 9 |
Hbond Donor(Computed by SwissADME) | 7 |
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) | No |
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) | -5.00 cm/s |
Lipinski(Computed by SwissADME) | No, 2 violations: MW>500, NHorOH>5 |
Ghose(Computed by SwissADME) | No, 4 violations: MW>480, WLOGP>5.6, MR>130, #atoms>70 |
Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
Egan(Computed by SwissADME) | No, 2 violations: WLOGP>5.88, TPSA>131.6 |
Muegge(Computed by SwissADME) | No, 5 violations: MW>600, XLOGP3>5, TPSA>150, #rings>7, H-don>5 |
Bioavailability Score(Computed by SwissADME) | 0.17 |