IPAD-DB ID | C00312 |
Name | Sotetsuflavone |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 3 1 H 2 0 O 1 0 |
Molecular Weight | 552.5g/mol |
IUPAC Name | 8-[5-(5, 7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
InChI | InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13, 32-35, 38H, 1H3 |
InChIKey | OIFVLHZEBAXHPM-UHFFFAOYSA-N |
Canonical SMILES | COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O |
PubChem CID | 5494868 |
DrugBank Accession Number | - |
CAS Registry Number | 2608-21-1 |
Molecular Weight(Computed by SwissADME) | 552.48 |
Hac(Computed by SwissADME) | 41 |
Volume(Computed by ADMETlab 2.0) | 539.112 |
Density(Computed by ADMETlab 2.0) | 1.024 |
nRing(Computed by ADMETlab 2.0) | 6 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 10 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 36 |
Flexibility(Computed by ADMETlab 2.0) | 0.111 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.651 |
LogD(Computed by ADMETlab 2.0) | 2.417 |
logP(Computed by ADMETlab 2.0) | 5.44 |
TPSA(Computed by SwissADME) | 170.80 Ų |
Hbond Acceptor(Computed by SwissADME) | 10 |
Hbond Donor(Computed by SwissADME) | 5 |
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) | -5.86 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: MW>500 |
Ghose(Computed by SwissADME) | No, 2 violations: MW>480, MR>130 |
Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
Muegge(Computed by SwissADME) | No, 2 violations: XLOGP3>5, TPSA>150 |
Bioavailability Score(Computed by SwissADME) | 0.55 |