IPAD-DB ID | C00430 |
Name | Mulberrin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 5 H 2 6 O 6 |
Molecular Weight | 422.5g/mol |
IUPAC Name | 2-(2, 4-dihydroxyphenyl)-5, 7-dihydroxy-3, 8-bis(3-methylbut-2-enyl)chromen-4-one |
InChI | InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7, 10-12, 26-29H, 8-9H2, 1-4H3 |
InChIKey | UWQYBLOHTQWSQD-UHFFFAOYSA-N |
Canonical SMILES | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C |
PubChem CID | 5481958 |
DrugBank Accession Number | - |
CAS Registry Number | 62949-79-5 |
Molecular Weight(Computed by SwissADME) | 422.47 |
Hac(Computed by SwissADME) | 31 |
Volume(Computed by ADMETlab 2.0) | 441.663 |
Density(Computed by ADMETlab 2.0) | 0.956 |
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) | 20 |
Flexibility(Computed by ADMETlab 2.0) | 0.25 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.649 |
LogD(Computed by ADMETlab 2.0) | 3.582 |
logP(Computed by ADMETlab 2.0) | 5.3 |
TPSA(Computed by SwissADME) | 111.13 Ų |
Hbond Acceptor(Computed by SwissADME) | 6 |
Hbond Donor(Computed by SwissADME) | 4 |
Rotatable Bonds(Computed by SwissADME) | 5 |
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) | -4.50 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) | No, 1 violation: XLOGP3>5 |
Bioavailability Score(Computed by SwissADME) | 0.55 |