Cordytakaoamide A

Details

• Internal ID: de4d1b91-7500-4d44-90a4-bb2033e74a2e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives
• IUPAC Name: (E)-8-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-8-oxooct-6-enoic acid
• InChI: InChI=1S/C17H23NO4/c19-13-15(12-14-8-4-3-5-9-14)18-16(20)10-6-1-2-7-11-17(21)22/h3-6,8-10,15,19H,1-2,7,11-13H2,(H,18,20)(H,21,22)/b10-6+/t15-/m0/s1
• InChI Key: OBGVLVABDWILDP-WGPYJDKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₄
• Molecular Weight: 305.40 g/mol
• Exact Mass: 305.16270821 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8129	81.29%
Caco-2	-	0.7503	75.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8590	85.90%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8302	83.02%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5968	59.68%
P-glycoprotein inhibitior	-	0.7468	74.68%
P-glycoprotein substrate	-	0.8014	80.14%
CYP3A4 substrate	-	0.5268	52.68%
CYP2C9 substrate	-	0.5915	59.15%
CYP2D6 substrate	-	0.8685	86.85%
CYP3A4 inhibition	-	0.7596	75.96%
CYP2C9 inhibition	-	0.9222	92.22%
CYP2C19 inhibition	-	0.8525	85.25%
CYP2D6 inhibition	-	0.7789	77.89%
CYP1A2 inhibition	-	0.9594	95.94%
CYP2C8 inhibition	-	0.8043	80.43%
CYP inhibitory promiscuity	-	0.9685	96.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7665	76.65%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.8449	84.49%
Skin irritation	-	0.8912	89.12%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5261	52.61%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.7321	73.21%
skin sensitisation	-	0.9389	93.89%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7809	78.09%
Acute Oral Toxicity (c)	III	0.6026	60.26%
Estrogen receptor binding	+	0.7152	71.52%
Androgen receptor binding	-	0.7221	72.21%
Thyroid receptor binding	-	0.5880	58.80%
Glucocorticoid receptor binding	-	0.6832	68.32%
Aromatase binding	+	0.7312	73.12%
PPAR gamma	+	0.7068	70.68%
Honey bee toxicity	-	0.9423	94.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.6970	69.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.11%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	96.16%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	95.66%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	90.61%	97.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.77%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.02%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.63%	96.09%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.35%	89.33%
CHEMBL2327	P21452	Neurokinin 2 receptor	83.28%	98.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.21%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.35%	96.67%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.51%	88.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683488
• LOTUS: LTS0266173
• wikiData: Q105188996