CID 139589500

Details

• Internal ID: 3f2c61b4-a090-471f-90a9-e4b46143c652
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
• IUPAC Name: (3E,5E,7E,13E,15E,17E)-9,11-dihydroxy-15-methyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one
• SMILES (Canonical): CCCC=CC=CCC1CC=CC=C(C=CCC(CC(C=CC=CC=CC(=O)N1)O)O)C
• SMILES (Isomeric): CCC/C=C/C=C/CC1C/C=C/C=C(/C=C/CC(CC(/C=C/C=C/C=C/C(=O)N1)O)O)\C
• InChI: InChI=1S/C28H39NO3/c1-3-4-5-6-7-10-18-25-19-14-13-16-24(2)17-15-21-27(31)23-26(30)20-11-8-9-12-22-28(32)29-25/h5-17,20,22,25-27,30-31H,3-4,18-19,21,23H2,1-2H3,(H,29,32)/b6-5+,9-8+,10-7+,14-13+,17-15+,20-11+,22-12+,24-16+
• InChI Key: BLUHHIKWCCCMLQ-SLEICQSBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₉NO₃
• Molecular Weight: 437.60 g/mol
• Exact Mass: 437.29299411 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.41
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	-	0.7134	71.34%
Blood Brain Barrier	+	0.7121	71.21%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5923	59.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8559	85.59%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9202	92.02%
P-glycoprotein inhibitior	+	0.6236	62.36%
P-glycoprotein substrate	+	0.5323	53.23%
CYP3A4 substrate	+	0.6511	65.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8856	88.56%
CYP3A4 inhibition	-	0.7706	77.06%
CYP2C9 inhibition	-	0.7221	72.21%
CYP2C19 inhibition	-	0.7740	77.40%
CYP2D6 inhibition	-	0.8500	85.00%
CYP1A2 inhibition	-	0.7008	70.08%
CYP2C8 inhibition	-	0.6285	62.85%
CYP inhibitory promiscuity	-	0.7394	73.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5495	54.95%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9605	96.05%
Skin irritation	-	0.7318	73.18%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8378	83.78%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8588	85.88%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6166	61.66%
Acute Oral Toxicity (c)	III	0.6016	60.16%
Estrogen receptor binding	+	0.6976	69.76%
Androgen receptor binding	-	0.5437	54.37%
Thyroid receptor binding	+	0.5776	57.76%
Glucocorticoid receptor binding	-	0.5547	55.47%
Aromatase binding	-	0.6632	66.32%
PPAR gamma	+	0.6798	67.98%
Honey bee toxicity	-	0.8622	86.22%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.9205	92.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.14%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.48%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.11%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.69%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.47%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.96%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.85%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.21%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.84%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589500
• LOTUS: LTS0151487
• wikiData: Q104938178