Makaluvamine H

Details

• Internal ID: 4cde04a0-064a-489b-8bdd-acb8d0152f92
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 10-amino-2,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
• SMILES (Canonical): CN1C=C2CC[N+](=C3C2=C1C(=O)C(=C3)N)C
• SMILES (Isomeric): CN1C=C2CC[N+](=C3C2=C1C(=O)C(=C3)N)C
• InChI: InChI=1S/C12H13N3O/c1-14-4-3-7-6-15(2)11-10(7)9(14)5-8(13)12(11)16/h5-6,13H,3-4H2,1-2H3/p+1
• InChI Key: CAGLNRILNZHCEL-UHFFFAOYSA-O
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₃O+
• Molecular Weight: 216.26 g/mol
• Exact Mass: 216.113687079 g/mol
• Topological Polar Surface Area (TPSA): 51.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 174232-34-9
• 10-amino-2,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
• amino(dimethyl)[?]one
• CHEMBL465308
• SCHEMBL20501112
• DTXSID50169797

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9098	90.98%
Caco-2	+	0.7913	79.13%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.3813	38.13%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.9390	93.90%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.8473	84.73%
P-glycoprotein inhibitior	-	0.9567	95.67%
P-glycoprotein substrate	-	0.7206	72.06%
CYP3A4 substrate	-	0.5314	53.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8091	80.91%
CYP3A4 inhibition	-	0.6498	64.98%
CYP2C9 inhibition	-	0.8573	85.73%
CYP2C19 inhibition	-	0.7919	79.19%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	+	0.5320	53.20%
CYP2C8 inhibition	-	0.9604	96.04%
CYP inhibitory promiscuity	-	0.5284	52.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5946	59.46%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9558	95.58%
Skin irritation	-	0.7136	71.36%
Skin corrosion	-	0.8919	89.19%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6013	60.13%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8289	82.89%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5155	51.55%
Acute Oral Toxicity (c)	III	0.5626	56.26%
Estrogen receptor binding	-	0.5501	55.01%
Androgen receptor binding	+	0.5460	54.60%
Thyroid receptor binding	-	0.5506	55.06%
Glucocorticoid receptor binding	+	0.5575	55.75%
Aromatase binding	-	0.6470	64.70%
PPAR gamma	-	0.7808	78.08%
Honey bee toxicity	-	0.8909	89.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4325	43.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.72%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.87%	89.00%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	85.45%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.29%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.04%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.04%	95.89%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.68%	91.76%
CHEMBL4208	P20618	Proteasome component C5	81.34%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.38%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.16%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 464128
• LOTUS: LTS0003318
• wikiData: Q83039561