(1S,17S)-23,24,28-trimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.2³,⁶.1⁸,¹⁵.1¹⁷,²¹.0⁹,¹³.0³⁰,³⁴.0²⁵,³⁶]nonatriaconta-3,5,8,13,15(37),21,23,25(36),27,29,34,38-dodecaene
AlkaPlorer ID: AK244146
Synonym: None
IUPAC Name: (1S,17S)-23,24,28-trimethoxy-18,33-dimethyl-7,10,12,26-tetraoxa-18,33-diazaoctacyclo[25.6.2.23,6.18,15.117,21.09,13.030,34.025,36]nonatriaconta-3(39),4,6(38),8(37),9(13),14,21,23,25(36),27,29,34-dodecaene
Structure
SMILES: COC1=CC2=C3C=C1OC1=C4C(=CC(OC)=C1OC)CCN(C)[C@H]4CC1=CC(=C4OCOC4=C1)OC1=CC=C(C=C1)C[C@@H]3N(C)CC2
InChI: InChI=1S/C38H40N2O7/c1-39-12-10-24-18-30(41-3)31-20-27(24)28(39)14-22-6-8-26(9-7-22)46-34-17-23(16-33-36(34)45-21-44-33)15-29-35-25(11-13-40(29)2)19-32(42-4)37(43-5)38(35)47-31/h6-9,16-20,28-29H,10-15,21H2,1-5H3/t28-,29-/m0/s1
InChIKey: ABNXNHKPUGFTDJ-VMPREFPWSA-N
Reference
Alkaloids of Daphnandra johnsonii
PubChem CID: 9986555
LOTUS: LTS0192733
SuperNatural Ⅲ: SN0001193-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Daphnandra johnsonii | Daphnandra | Atherospermataceae | Laurales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 636.7450000000001
TPSA？: 71.09
MolLogP？: 6.882500000000008
Number of H-Donors: 0
Number of H-Acceptors: 9
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | U-937 | Activity | 105.0 | % | 10.1016/j.bmc.2012.06.017 |
| Homo sapiens | U-937 | FC | 1.4 | None | 10.1016/j.bmc.2012.06.017 |
| Homo sapiens | U-937 | IC50 | 50000.0 | nM | 10.1016/j.bmc.2012.06.017 |
| Homo sapiens | U-937 | MED | 25.0 | uM | 10.1016/j.bmc.2012.06.017 |