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name Structure Reference Source Properties Activities Metabolism

1-[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine

AlkaPlorer ID: AK003169

Synonym: None

IUPAC Name: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine

Structure

SMILES: CC(C)C1=CC=C2C(=C1)CC[C@H]1[C@](C)(CN)CCC[C@]21C

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InChI: InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1

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InChIKey: JVVXZOOGOGPDRZ-SLFFLAALSA-N

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Reference

PubChem CID: 62034

SuperNatural Ⅲ: SN0176704-08

NPASS: NPC60408

Source

Species Genus Family Order Class Phylum Kingdom Domain
Carthamus tinctorius Carthamus Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 285.475

TPSA？: 26.02

MolLogP？: 4.779000000000004

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 5637 IC50 8700.0 nM 10.1016/j.bmcl.2013.04.069
Homo sapiens A2780 EC50 3800.0 nM 10.1016/j.ejmech.2018.07.051
Homo sapiens A549 IC50 5020.0 nM 10.1016/j.ejmech.2018.01.041
Homo sapiens A549 IC50 5020.0 nM 10.1039/C8MD00487K
Homo sapiens Amyloid-beta A4 protein Inhibition nan % 10.1039/C4MD00305E
Homo sapiens EJ Activity 0.13 % 10.1016/j.bmcl.2013.04.069
Homo sapiens EJ Activity 5.85 % 10.1016/j.bmcl.2013.04.069
Homo sapiens EJ Activity 6.16 % 10.1016/j.bmcl.2013.04.069
Homo sapiens EJ Activity 87.9 % 10.1016/j.bmcl.2013.04.069
Homo sapiens EJ Activity nan None 10.1016/j.bmcl.2013.04.069
Homo sapiens EJ IC50 4820.0 nM 10.1016/j.bmcl.2013.04.069
Homo sapiens FaDu EC50 3900.0 nM 10.1016/j.ejmech.2018.07.051
Homo sapiens Geminin Potency 20596.2 nM None
Homo sapiens HEK293 Activity nan None 10.1016/j.ejmech.2015.07.034
Homo sapiens HeLa IC50 2020.0 nM 10.1016/j.ejmech.2018.01.041
Homo sapiens HeLa IC50 2020.0 nM 10.1039/C8MD00487K
Homo sapiens HeLa IC50 7680.0 nM 10.1016/j.bmcl.2013.04.069
Homo sapiens HepG2 Activity 0.0 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 0.24 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 0.69 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 0.7 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 1.4 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 15.46 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 22.94 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 22.98 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 31.99 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 44.79 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 60.91 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity 91.91 % 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 Activity nan None 10.1016/j.ejmech.2015.07.034
Homo sapiens HepG2 IC50 2560.0 nM 10.1016/j.ejmech.2018.01.041
Homo sapiens HepG2 IC50 2560.0 nM 10.1039/C8MD00487K
Homo sapiens Histone deacetylase 6 Inhibition -3.54 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 10.14 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens EC50 nan nM 10.1016/s0960-894x(99)00380-7
Homo sapiens HT-29 EC50 2100.0 nM 10.1016/j.ejmech.2018.07.051
Homo sapiens HUVEC IC50 1270.0 nM 10.1016/j.ejmech.2018.01.041
Homo sapiens HUVEC IC50 1270.0 nM 10.1039/C8MD00487K
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 23109.3 nM None
Homo sapiens Jurkat IC50 4850.0 nM 10.1016/j.bmcl.2013.04.069
Homo sapiens MCF7 EC50 3000.0 nM 10.1016/j.ejmech.2018.07.051
Homo sapiens MCF7 IC50 19450.0 nM 10.1016/j.ejmech.2018.01.041
Homo sapiens MCF7 IC50 19450.0 nM 10.1039/C8MD00487K
Homo sapiens MDA-MB-231 Activity nan None 10.1016/j.ejmech.2015.07.034
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 8199.5 nM None
Homo sapiens PC-3 IC50 7880.0 nM 10.1016/j.bmcl.2013.04.069
Homo sapiens Pyruvate dehydrogenase kinase IC50 9500.0 nM 10.1016/s0960-894x(99)00380-7
Homo sapiens SH-SY5Y Inhibition nan % 10.1039/C4MD00305E
Homo sapiens SW-1736 EC50 4200.0 nM 10.1016/j.ejmech.2018.07.051
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 29092.9 nM None
Leishmania donovani Leishmania donovani GI 68.7 % 10.1021/acs.jnatprod.5b00990
Mus musculus Mus musculus CC50 14500.0 nM 10.1016/j.ejmech.2016.06.004
Mus musculus Mus musculus Efficacy -4.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy -1.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 2.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 11.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 18.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 19.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 22.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 26.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 28.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 30.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 36.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 47.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 65.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 68.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 69.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 85.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 86.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus Mus musculus Efficacy 90.0 % 10.1016/s0960-894x(99)00380-7
Mus musculus NIH3T3 EC50 2400.0 nM 10.1016/j.ejmech.2018.07.051
Rattus norvegicus L6 IC50 6500.0 nM 10.1021/acs.jnatprod.5b00990
Trypanosoma cruzi Trypanosoma cruzi IC50 7400.0 nM 10.1021/acs.jnatprod.5b00990
None ADMET Activity 17.88 % 10.1016/j.bmcl.2013.04.069
None ADMET Drug uptake nan None 10.1039/C8MD00487K
None Unchecked IC50 80000.0 nM None
None Unchecked IC50 100000.0 nM None
None Unchecked Potency 4466.8 nM None
None Unchecked Ratio EC50 0.8 None 10.1016/j.ejmech.2018.07.051
None Unchecked Ratio IC50 1.0 None 10.1021/acs.jnatprod.5b00990

Metabolism Information