| IPAD-DB ID | C00541 |
| Name | Isohopeaphenol |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 5 6 H 4 2 O 1 2 |
| Molecular Weight | 906.9g/mol |
| IUPAC Name | 8, 16-bis(4-hydroxyphenyl)-9-[4, 6, 12-trihydroxy-8, 16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02, 7.014, 17]heptadeca-2(7), 3, 5, 10(17), 11, 13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02, 7.014, 17]heptadeca-2(7), 3, 5, 10(17), 11, 13-hexaene-4, 6, 12-triol |
| InChI | InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24, 45-46, 51-66H |
| InChIKey | YQQUILZPDYJDQJ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| PubChem CID | 495605 |
| DrugBank Accession Number | - |
| CAS Registry Number | 17912-85-5 |
| Molecular Weight(Computed by SwissADME) | 906.93 |
| Hac(Computed by SwissADME) | 68 |
| Volume(Computed by ADMETlab 2.0) | 916.662 |
| Density(Computed by ADMETlab 2.0) | 0.989 |
| nRing(Computed by ADMETlab 2.0) | 12 |
| MaxRing(Computed by ADMETlab 2.0) | 16 |
| nHet(Computed by ADMETlab 2.0) | 12 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 64 |
| Flexibility(Computed by ADMETlab 2.0) | 0.078 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.851 |
| LogD(Computed by ADMETlab 2.0) | 3.86 |
| logP(Computed by ADMETlab 2.0) | 10.43 |
| TPSA(Computed by SwissADME) | 220.76 Ų |
| Hbond Acceptor(Computed by SwissADME) | 12 |
| Hbond Donor(Computed by SwissADME) | 10 |
| 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) | 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) | -5.36 cm/s |
| Lipinski(Computed by SwissADME) | No, 3 violations: MW>500, NorO>10, NHorOH>5 |
| Ghose(Computed by SwissADME) | No, 4 violations: MW>480, WLOGP>5.6, MR>130, #atoms>70 |
| Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
| Egan(Computed by SwissADME) | No, 2 violations: WLOGP>5.88, TPSA>131.6 |
| Muegge(Computed by SwissADME) | No, 6 violations: MW>600, XLOGP3>5, TPSA>150, #rings>7, H-acc>10, H-don>5 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |