Dendrogenin B
AlkaPlorer ID: AK002299
Synonym: None
IUPAC Name: (3S,5R,6R,9S,10R,13R,14R,17R)-6-[3-(4-aminobutylamino)propylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
Structure
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)NCCCNCCCCN)C
InChI: InChI=1S/C34H63N3O2/c1-24(2)10-8-11-25(3)28-12-13-29-27-22-31(37-21-9-20-36-19-7-6-18-35)34(39)23-26(38)14-17-33(34,5)30(27)15-16-32(28,29)4/h22,24-26,28-31,36-39H,6-21,23,35H2,1-5H3/t25-,26+,28-,29+,30+,31-,32-,33-,34+/m1/s1
InChIKey: BLYVUYZBUKXNDE-GDAXLBPBSA-N
Reference
PubChem CID: 44598470
Source
Properties Information
Molecule Weight: 545.8970000000003
TPSA？: 90.53999999999999
MolLogP？: 5.790300000000005
Number of H-Donors: 5
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | HCT-8 | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | KG-1 | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | NB-4 | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | SH-SY5Y | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | SK-MEL-28 | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | SK-N-SH | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | SW-620 | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | U-937 | Activity | 5.0 | um | 10.1021/jm901063e |
| Homo sapiens | U-937 | Activity | nan | None | 10.1021/jm901063e |
| Homo sapiens | U-937 | IC50 | nan | None | 10.1021/jm901063e |
| Mus musculus | B16-F10 | Activity | nan | None | 10.1021/jm901063e |
| Mus musculus | N2a | Activity | nan | None | 10.1021/jm901063e |
| Mus musculus | P19 | Activity | 100.0 | um | 10.1021/jm901063e |
| Mus musculus | P19 | Activity | nan | None | 10.1021/jm901063e |
| Mus musculus | P19 | IC50 | nan | None | 10.1021/jm901063e |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/jm901063e |
| None | Unchecked | Activity | nan | None | 10.1021/jm901063e |