IPAD-DB ID | C00529 |
Name | Scirpusin A |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 8 H 2 2 O 7 |
Molecular Weight | 470.5g/mol |
IUPAC Name | 4-[3-(3, 5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2, 3-dihydro-1-benzofuran-2-yl]benzene-1, 2-diol |
InChI | InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14, 27-34H/b4-1+ |
InChIKey | VJVQHVVOEFJLIO-DAFODLJHSA-N |
Canonical SMILES | C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O |
PubChem CID | 5458896 |
DrugBank Accession Number | - |
CAS Registry Number | 69297-51-4 |
Molecular Weight(Computed by SwissADME) | 470.47 |
Hac(Computed by SwissADME) | 35 |
Volume(Computed by ADMETlab 2.0) | 477.319 |
Density(Computed by ADMETlab 2.0) | 0.985 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 7 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 29 |
Flexibility(Computed by ADMETlab 2.0) | 0.138 |
Stero Centers(Computed by ADMETlab 2.0) | 2 |
LogS(Computed by ADMETlab 2.0) | -3.496 |
LogD(Computed by ADMETlab 2.0) | 3.598 |
logP(Computed by ADMETlab 2.0) | 5.36 |
TPSA(Computed by SwissADME) | 130.61 Ų |
Hbond Acceptor(Computed by SwissADME) | 7 |
Hbond Donor(Computed by SwissADME) | 6 |
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) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.58 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: NHorOH>5 |
Ghose(Computed by SwissADME) | No, 1 violation: MR>130 |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | Yes |
Muegge(Computed by SwissADME) | No, 2 violations: XLOGP3>5, H-don>5 |
Bioavailability Score(Computed by SwissADME) | 0.55 |