Melanocin C

Details

• Internal ID: fbb6b645-3a64-46a0-a66a-8d339014e63a
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: N-[4-(3,4-dihydroxyphenyl)-3-formamido-6,7-dihydroxynaphthalen-2-yl]formamide
• InChI: InChI=1S/C18H14N2O6/c21-7-19-12-3-10-5-15(25)16(26)6-11(10)17(18(12)20-8-22)9-1-2-13(23)14(24)4-9/h1-8,23-26H,(H,19,21)(H,20,22)
• InChI Key: JIBJFCGHEWXKFO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄N₂O₆
• Molecular Weight: 354.30 g/mol
• Exact Mass: 354.08518617 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

• N-[4-(3,4-dihydroxyphenyl)-3-formamido-6,7-dihydroxynaphthalen-2-yl]formamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9338	93.38%
Caco-2	-	0.6909	69.09%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4921	49.21%
OATP2B1 inhibitior	-	0.6917	69.17%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5261	52.61%
P-glycoprotein inhibitior	-	0.9352	93.52%
P-glycoprotein substrate	-	0.7937	79.37%
CYP3A4 substrate	-	0.5596	55.96%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.7711	77.11%
CYP3A4 inhibition	-	0.8514	85.14%
CYP2C9 inhibition	-	0.6071	60.71%
CYP2C19 inhibition	-	0.8684	86.84%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	+	0.6039	60.39%
CYP2C8 inhibition	+	0.5992	59.92%
CYP inhibitory promiscuity	-	0.8020	80.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8043	80.43%
Carcinogenicity (trinary)	Non-required	0.5056	50.56%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.6067	60.67%
Skin irritation	-	0.7252	72.52%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7955	79.55%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8893	88.93%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4919	49.19%
Acute Oral Toxicity (c)	IV	0.6158	61.58%
Estrogen receptor binding	+	0.6469	64.69%
Androgen receptor binding	+	0.8523	85.23%
Thyroid receptor binding	-	0.5459	54.59%
Glucocorticoid receptor binding	+	0.8794	87.94%
Aromatase binding	+	0.5851	58.51%
PPAR gamma	+	0.8279	82.79%
Honey bee toxicity	-	0.7407	74.07%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9821	98.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.21%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.67%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.20%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.99%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.29%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10473298
• LOTUS: LTS0159792
• wikiData: Q77574084