Makaluvamine E

Details

• Internal ID: e79b8a09-523e-4f40-9881-5b225d4508a9
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines
• IUPAC Name: 10-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
• InChI: InChI=1S/C19H17N3O2/c1-22-11-13-7-9-20-15-10-16(19(24)18(22)17(13)15)21-8-6-12-2-4-14(23)5-3-12/h2-6,8,10-11,21,23H,7,9H2,1H3/b8-6+
• InChI Key: SRIGKAHCWXJXIV-SOFGYWHQSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇N₃O₂
• Molecular Weight: 319.40 g/mol
• Exact Mass: 319.132076794 g/mol
• Topological Polar Surface Area (TPSA): 66.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL509186
• SCHEMBL9257384
• SCHEMBL9257393

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9604	96.04%
Caco-2	-	0.5234	52.34%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7186	71.86%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8850	88.50%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6683	66.83%
BSEP inhibitior	+	0.8331	83.31%
P-glycoprotein inhibitior	-	0.5354	53.54%
P-glycoprotein substrate	-	0.6000	60.00%
CYP3A4 substrate	+	0.6021	60.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7934	79.34%
CYP3A4 inhibition	+	0.7605	76.05%
CYP2C9 inhibition	-	0.6724	67.24%
CYP2C19 inhibition	-	0.6444	64.44%
CYP2D6 inhibition	+	0.5175	51.75%
CYP1A2 inhibition	+	0.7411	74.11%
CYP2C8 inhibition	-	0.5762	57.62%
CYP inhibitory promiscuity	+	0.8954	89.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5845	58.45%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9818	98.18%
Skin irritation	-	0.7710	77.10%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3943	39.43%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7335	73.35%
skin sensitisation	-	0.8454	84.54%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5074	50.74%
Acute Oral Toxicity (c)	III	0.5666	56.66%
Estrogen receptor binding	+	0.8572	85.72%
Androgen receptor binding	+	0.8005	80.05%
Thyroid receptor binding	+	0.7923	79.23%
Glucocorticoid receptor binding	+	0.8586	85.86%
Aromatase binding	+	0.8517	85.17%
PPAR gamma	+	0.6303	63.03%
Honey bee toxicity	-	0.8675	86.75%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.6429	64.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.26%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.83%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.88%	93.10%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.97%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.64%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.61%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.72%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.29%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.94%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.66%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.08%	91.11%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	81.61%	83.14%
CHEMBL4208	P20618	Proteasome component C5	80.07%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9973231
• LOTUS: LTS0258583
• wikiData: Q105259173