IPAD-DB ID | C00199 |
Name | (-)-Isolariciresinol (4) |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 2 4 O 6 |
Molecular Weight | 360.4 g/mol |
IUPAC Name | (6S, 7S, 8R)-8-(4-hydroxy-3-methoxyphenyl)-6, 7-bis(hydroxymethyl)-3-methoxy-5, 6, 7, 8-tetrahydronaphthalen-2-ol |
InChI | InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4, 6-8, 13, 15, 20-24H, 5, 9-10H2, 1-2H3/t13-, 15-, 20-/m1/s1 |
InChIKey | OGFXBIXJCWAUCH-WAWZGNHOSA-N |
Canonical SMILES | COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O |
PubChem CID | 1023563 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 360.4 |
Hac(Computed by SwissADME) | 26 |
Volume(Computed by ADMETlab 2.0) | 365.729 |
Density(Computed by ADMETlab 2.0) | 0.985 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 6 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 17 |
Flexibility(Computed by ADMETlab 2.0) | 0.294 |
Stero Centers(Computed by ADMETlab 2.0) | 3 |
LogS(Computed by ADMETlab 2.0) | -3.392 |
LogD(Computed by ADMETlab 2.0) | 1.925 |
logP(Computed by ADMETlab 2.0) | |
TPSA(Computed by SwissADME) | 99.38 Ų |
Hbond Acceptor(Computed by SwissADME) | 6 |
Hbond Donor(Computed by SwissADME) | 4 |
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) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -7.04 cm/s |
Lipinski(Computed by SwissADME) | Yes, 0 violation |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | Yes |
Muegge(Computed by SwissADME) | Yes |
Bioavailability Score(Computed by SwissADME) | 0.55 |