Tmc-69

Details

• Internal ID: 60fdde19-6e09-4ea8-b696-5b8fa0ac2f87
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: 1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one
• SMILES (Canonical): CCC(C)C=CC=CC=C1CC(C(OC1)C2=C(C(=CN(C2=O)O)C3=CC=CC=C3)O)C
• SMILES (Isomeric): CCC(C)/C=C/C=C/C=C\1/C[C@H]([C@@H](OC1)C2=C(C(=CN(C2=O)O)C3=CC=CC=C3)O)C
• InChI: InChI=1S/C26H31NO4/c1-4-18(2)11-7-5-8-12-20-15-19(3)25(31-17-20)23-24(28)22(16-27(30)26(23)29)21-13-9-6-10-14-21/h5-14,16,18-19,25,28,30H,4,15,17H2,1-3H3/b8-5+,11-7+,20-12-/t18?,19-,25-/m1/s1
• InChI Key: IXMWFEZJSGIEGP-OGFVGMJFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₁NO₄
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.22530847 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.64
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9345	93.45%
Caco-2	+	0.4885	48.85%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6539	65.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8236	82.36%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7888	78.88%
P-glycoprotein inhibitior	+	0.6588	65.88%
P-glycoprotein substrate	-	0.5356	53.56%
CYP3A4 substrate	+	0.6193	61.93%
CYP2C9 substrate	+	0.6105	61.05%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.6450	64.50%
CYP2C9 inhibition	-	0.5345	53.45%
CYP2C19 inhibition	+	0.5174	51.74%
CYP2D6 inhibition	-	0.8788	87.88%
CYP1A2 inhibition	-	0.6162	61.62%
CYP2C8 inhibition	+	0.6155	61.55%
CYP inhibitory promiscuity	+	0.5711	57.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5132	51.32%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9687	96.87%
Skin irritation	-	0.7967	79.67%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8684	86.84%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	-	0.8173	81.73%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7428	74.28%
Nephrotoxicity	-	0.7706	77.06%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.6732	67.32%
Androgen receptor binding	+	0.6757	67.57%
Thyroid receptor binding	+	0.5957	59.57%
Glucocorticoid receptor binding	+	0.5767	57.67%
Aromatase binding	+	0.6514	65.14%
PPAR gamma	+	0.5872	58.72%
Honey bee toxicity	-	0.8217	82.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9719	97.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.23%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.38%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.46%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.96%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.54%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.07%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.31%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54678939
• LOTUS: LTS0122909
• wikiData: Q77571404