Atacamycin C

Details

• Internal ID: bf30fc1a-41d9-4449-87da-da84e34bd0a4
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
• InChI: InChI=1S/C29H42O4/c1-6-7-17-26-18-9-8-10-19-27(32-5)22-28(30)25(4)16-12-15-23(2)13-11-14-24(3)20-21-29(31)33-26/h7-14,16-17,19-21,23,25-28,30H,6,15,18,22H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,24-14+
• InChI Key: CKCNVLQCNLEZSB-VJKIWBRUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₄
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.30830982 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.42
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.5528	55.28%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5630	56.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8173	81.73%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9883	98.83%
P-glycoprotein inhibitior	+	0.8210	82.10%
P-glycoprotein substrate	+	0.5638	56.38%
CYP3A4 substrate	+	0.6678	66.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.8828	88.28%
CYP2C9 inhibition	-	0.9134	91.34%
CYP2C19 inhibition	-	0.6768	67.68%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	-	0.9121	91.21%
CYP2C8 inhibition	+	0.5983	59.83%
CYP inhibitory promiscuity	-	0.9250	92.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7459	74.59%
Carcinogenicity (trinary)	Non-required	0.6792	67.92%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.9534	95.34%
Skin irritation	-	0.6202	62.02%
Skin corrosion	-	0.9681	96.81%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8702	87.02%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	+	0.6676	66.76%
skin sensitisation	-	0.7171	71.71%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8948	89.48%
Acute Oral Toxicity (c)	III	0.5586	55.86%
Estrogen receptor binding	+	0.7068	70.68%
Androgen receptor binding	-	0.5860	58.60%
Thyroid receptor binding	+	0.5579	55.79%
Glucocorticoid receptor binding	+	0.6446	64.46%
Aromatase binding	+	0.5407	54.07%
PPAR gamma	+	0.6202	62.02%
Honey bee toxicity	-	0.6339	63.39%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8832	88.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.97%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.57%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.17%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.51%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.53%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.86%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.80%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.63%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.68%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.26%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56834471
• LOTUS: LTS0042647
• wikiData: Q77500566