Clathculin B

Details

• Internal ID: ed09c445-f155-4957-9251-b55eadf44caa
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
• IUPAC Name: N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine
• InChI: InChI=1S/C21H40N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(3)21-19-22-2/h7-8,22H,4-6,11-21H2,1-3H3/b8-7-
• InChI Key: LRDAKSVDWSIEGO-FPLPWBNLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₄₀N₂
• Molecular Weight: 320.60 g/mol
• Exact Mass: 320.319149284 g/mol
• Topological Polar Surface Area (TPSA): 15.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 15

Synonyms

• N'-((Z)-heptadec-12-en-10-ynyl)-N,N'-dimethylethane-1,2-diamine
• N'-[(Z)-heptadec-12-en-10-ynyl]-N,N'-dimethylethane-1,2-diamine
• RefChem:126775
• 300812-19-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9003	90.03%
Caco-2	+	0.6548	65.48%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.9057	90.57%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8254	82.54%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.4626	46.26%
P-glycoprotein inhibitior	-	0.7356	73.56%
P-glycoprotein substrate	-	0.5104	51.04%
CYP3A4 substrate	+	0.6267	62.67%
CYP2C9 substrate	+	0.7922	79.22%
CYP2D6 substrate	+	0.4144	41.44%
CYP3A4 inhibition	-	0.9802	98.02%
CYP2C9 inhibition	-	0.9032	90.32%
CYP2C19 inhibition	-	0.9015	90.15%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	-	0.6690	66.90%
CYP2C8 inhibition	-	0.8701	87.01%
CYP inhibitory promiscuity	-	0.9381	93.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	+	0.8138	81.38%
Eye irritation	-	0.8921	89.21%
Skin irritation	+	0.6798	67.98%
Skin corrosion	+	0.9566	95.66%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3814	38.14%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6120	61.20%
skin sensitisation	-	0.7772	77.72%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.8145	81.45%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4825	48.25%
Acute Oral Toxicity (c)	III	0.7765	77.65%
Estrogen receptor binding	+	0.5533	55.33%
Androgen receptor binding	-	0.7333	73.33%
Thyroid receptor binding	+	0.7927	79.27%
Glucocorticoid receptor binding	-	0.6861	68.61%
Aromatase binding	-	0.4917	49.17%
PPAR gamma	+	0.6293	62.93%
Honey bee toxicity	-	0.8234	82.34%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.7433	74.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.32%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.52%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.60%	91.79%
CHEMBL2996	Q05655	Protein kinase C delta	92.59%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	90.15%	85.40%
CHEMBL202	P00374	Dihydrofolate reductase	90.01%	89.92%
CHEMBL221	P23219	Cyclooxygenase-1	89.04%	90.17%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	88.97%	90.75%
CHEMBL256	P0DMS8	Adenosine A3 receptor	88.76%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.41%	96.38%
CHEMBL2916	O14746	Telomerase reverse transcriptase	87.94%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.76%	83.82%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.92%	92.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.76%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.22%	95.17%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	85.40%	96.67%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.07%	86.67%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	85.02%	81.58%
CHEMBL299	P17252	Protein kinase C alpha	84.81%	98.03%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	83.88%	91.83%
CHEMBL2885	P07451	Carbonic anhydrase III	83.53%	87.45%
CHEMBL255	P29275	Adenosine A2b receptor	82.15%	98.59%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.85%	91.81%
CHEMBL1275221	Q96LA8	Protein arginine N-methyltransferase 6	81.66%	98.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.39%	95.83%
CHEMBL2487	P05067	Beta amyloid A4 protein	80.82%	96.74%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.55%	91.03%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.06%	95.58%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10734505
• LOTUS: LTS0100624
• wikiData: Q105156068