IPAD-DB ID | C00621 |
Name | Triptolide |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 2 4 O 6 |
Molecular Weight | 360.4 g/mol |
IUPAC Name | (1S, 2S, 4S, 5S, 7R, 8R, 9S, 11S, 13S)-8-hydroxy-1-methyl-7-propan-2-yl-3, 6, 10, 16-tetraoxaheptacyclo[11.7.0.02, 4.02, 9.05, 7.09, 11.014, 18]icos-14(18)-en-17-one |
InChI | InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20, 24-12)16(18)22/h8, 11-14, 16, 22H, 4-7H2, 1-3H3/t11-, 12-, 13-, 14-, 16+, 17-, 18-, 19+, 20+/m0/s1 |
InChIKey | DFBIRQPKNDILPW-CIVMWXNOSA-N |
Canonical SMILES | CC(C)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C |
PubChem CID | 107985 |
DrugBank Accession Number | - |
CAS Registry Number | 38748-32-2 |
Molecular Weight(Computed by SwissADME) | 360.4 |
Hac(Computed by SwissADME) | 26 |
Volume(Computed by ADMETlab 2.0) | 342.049 |
Density(Computed by ADMETlab 2.0) | 1.053 |
nRing(Computed by ADMETlab 2.0) | 7 |
MaxRing(Computed by ADMETlab 2.0) | 20 |
nHet(Computed by ADMETlab 2.0) | 6 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 26 |
Flexibility(Computed by ADMETlab 2.0) | 0.038 |
Stero Centers(Computed by ADMETlab 2.0) | 9 |
LogS(Computed by ADMETlab 2.0) | -3.901 |
LogD(Computed by ADMETlab 2.0) | 3.031 |
logP(Computed by ADMETlab 2.0) | 2.817 |
TPSA(Computed by SwissADME) | 84.12 |
Hbond Acceptor(Computed by SwissADME) | 6 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | Yes |
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) | -8.34 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |