IPAD-DB ID | C00359 |
Name | Aurantio-obtusin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 7 H 1 4 O 7 |
Molecular Weight | 330.29g/mol |
IUPAC Name | 1, 3, 7-trihydroxy-2, 8-dimethoxy-6-methylanthracene-9, 10-dione |
InChI | InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5, 18-19, 22H, 1-3H3 |
InChIKey | RNXZPKOEJUFJON-UHFFFAOYSA-N |
Canonical SMILES | CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O |
PubChem CID | 155011 |
DrugBank Accession Number | - |
CAS Registry Number | 67979-25-3 |
Molecular Weight(Computed by SwissADME) | 330.29 |
Hac(Computed by SwissADME) | 24 |
Volume(Computed by ADMETlab 2.0) | 317.359 |
Density(Computed by ADMETlab 2.0) | 1.04 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 14 |
nHet(Computed by ADMETlab 2.0) | 7 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 18 |
Flexibility(Computed by ADMETlab 2.0) | 0.111 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.973 |
LogD(Computed by ADMETlab 2.0) | 2.126 |
logP(Computed by ADMETlab 2.0) | 1.9 |
TPSA(Computed by SwissADME) | 113.29 Ų |
Hbond Acceptor(Computed by SwissADME) | 7 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) | 2 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.43 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 |