IPAD-DB ID | C00014 |
Name | Nodakenin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 2 4 O 9 |
Molecular Weight | 408.4g/mol |
IUPAC Name | (2R)-2-[2-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2, 3-dihydrofuro[3, 2-g]chromen-7-one |
InChI | InChI=1S/C20H24O9/c1-20(2, 29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5, 7, 13-14, 16-19, 21, 23-25H, 6, 8H2, 1-2H3/t13-, 14-, 16-, 17+, 18-, 19+/m1/s1 |
InChIKey | HXCGUCZXPFBNRD-DNLMCPORSA-N |
Canonical SMILES | CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O |
PubChem CID | 73191 |
DrugBank Accession Number | - |
CAS Registry Number | 495-31-8 |
Molecular Weight(Computed by SwissADME) | 408.4 |
Hac(Computed by SwissADME) | 29 |
Volume(Computed by ADMETlab 2.0) | 386.18 |
Density(Computed by ADMETlab 2.0) | 1.057 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 13 |
nHet(Computed by ADMETlab 2.0) | 9 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 22 |
Flexibility(Computed by ADMETlab 2.0) | 0.182 |
Stero Centers(Computed by ADMETlab 2.0) | 6 |
LogS(Computed by ADMETlab 2.0) | -2.736 |
LogD(Computed by ADMETlab 2.0) | 0.99 |
logP(Computed by ADMETlab 2.0) | -0.31 |
TPSA(Computed by SwissADME) | 138.82 |
Hbond Acceptor(Computed by SwissADME) | 9 |
Hbond Donor(Computed by SwissADME) | 4 |
Rotatable Bonds(Computed by SwissADME) | 4 |
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) | -8.56 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |