Cordytakaoamide B

Details

• Internal ID: f70c7344-e28a-46e5-8a75-a758922bbf0f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives
• IUPAC Name: (E)-10-[[(2S)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-yl]amino]-10-oxodec-8-enoic acid
• InChI: InChI=1S/C19H27NO5/c21-14-16(13-15-9-7-8-10-17(15)22)20-18(23)11-5-3-1-2-4-6-12-19(24)25/h5,7-11,16,21-22H,1-4,6,12-14H2,(H,20,23)(H,24,25)/b11-5+/t16-/m0/s1
• InChI Key: DSGPWSYQJVLDOV-WQRDJFRPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₅
• Molecular Weight: 349.40 g/mol
• Exact Mass: 349.18892296 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9349	93.49%
Caco-2	-	0.8959	89.59%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8823	88.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8674	86.74%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7530	75.30%
P-glycoprotein inhibitior	-	0.7585	75.85%
P-glycoprotein substrate	-	0.7705	77.05%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.7217	72.17%
CYP2C9 inhibition	-	0.9530	95.30%
CYP2C19 inhibition	-	0.6625	66.25%
CYP2D6 inhibition	-	0.8344	83.44%
CYP1A2 inhibition	-	0.7984	79.84%
CYP2C8 inhibition	-	0.7275	72.75%
CYP inhibitory promiscuity	-	0.9587	95.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7784	77.84%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.8133	81.33%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4340	43.40%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6321	63.21%
skin sensitisation	-	0.8636	86.36%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8641	86.41%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7755	77.55%
Acute Oral Toxicity (c)	III	0.7390	73.90%
Estrogen receptor binding	+	0.5728	57.28%
Androgen receptor binding	-	0.5880	58.80%
Thyroid receptor binding	-	0.5239	52.39%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5667	56.67%
PPAR gamma	+	0.8013	80.13%
Honey bee toxicity	-	0.9303	93.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6369	63.69%
Fish aquatic toxicity	+	0.8644	86.44%

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	97.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.04%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.75%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	94.34%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	88.30%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	87.66%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.50%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.73%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.79%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.98%	100.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.78%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.17%	89.33%
CHEMBL221	P23219	Cyclooxygenase-1	83.20%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	81.82%	94.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.76%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683489
• LOTUS: LTS0226421
• wikiData: Q104987829