michellamine B
AlkaPlorer ID: AK002728
Synonym: '', 'Michellamine B diacetic acid salt', 'ConMedNP.361', 'ConMedNP.362', 'ConMedNP.363', 'michellamine A', 'ConMedNP.364', '(-)-Michellamine B', 'Michellamine B', 'MICHELLAMINE B', 'Michellamine A', "6,8-Isoquinolinediol, 5,5'-(1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl(2,2'-binaphthalene)-4,4'-diyl)bis(1,2,3,4-tetrahydro-1,3-dimethyl)-, (1R,1'R,3R,3'R,5R,5'S)-", 'ConMedNP.365'
IUPAC Name: (1S,3S)-5-[3-[4-[(1S,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
Structure
SMILES: COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3C[C@H](C)N[C@H]4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4C[C@H](C)N[C@H]5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12
InChI: InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m0/s1
InChIKey: GMLBVLXDRNJFGR-ZJZGAYNASA-N
Reference
PubChem CID: 453654
CAS: 137793-81-8
LOTUS: LTS0021735
SuperNatural Ⅲ: SN0109614-05
NPASS: NPC119068
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ancistrocladus korupensis | Ancistrocladus | Ancistrocladaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Ancistrocladus abbreviatus | Ancistrocladus | Ancistrocladaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 756.8960000000001
TPSA？: 163.9
MolLogP？: 9.052040000000002
Number of H-Donors: 8
Number of H-Acceptors: 10
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | CEM-SS | EC50 | 20000.0 | nM | 10.1021/jm00116a011 |
| Homo sapiens | CEM-SS | IC50 | 200000.0 | nM | 10.1021/jm00116a011 |
| Homo sapiens | CEM-SS | Inhibition | nan | % | 10.1021/jm00116a011 |
| Homo sapiens | MT2 | EC50 | nan | nM | 10.1021/jm00116a011 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 reverse transcriptase | Inhibition | nan | % | 10.1021/jm00116a011 |