antimycin A1

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	d6dbb02f-025d-4001-a588-136dacdb43bc
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name	[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILES (Canonical)	CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
SMILES (Isomeric)	CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
InChI	InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1
InChI Key	UIFFUZWRFRDZJC-SBOOETFBSA-N
Popularity	3,121 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₄₀N₂O₉
Molecular Weight	548.60 g/mol
Exact Mass	548.27338086 g/mol
Topological Polar Surface Area (TPSA)	157.00 Å²
XlogP	5.30
Atomic LogP (AlogP)	3.48
H-Bond Acceptor	9
H-Bond Donor	3
Rotatable Bonds	12

Synonyms

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Antimycin A1b

Antipiricullin

Fintrol

Virosin

antimycin A1

1397-94-0

Antimycin-A

Caswell No. 052B

CCRIS 924

HSDB 6417

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6257	62.57%
Caco-2	-	0.8111	81.11%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6311	63.11%
OATP2B1 inhibitior	-	0.7160	71.60%
OATP1B1 inhibitior	-	0.7738	77.38%
OATP1B3 inhibitior	-	0.5699	56.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9322	93.22%
BSEP inhibitior	+	0.7799	77.99%
P-glycoprotein inhibitior	-	0.8346	83.46%
P-glycoprotein substrate	+	0.7770	77.70%
CYP3A4 substrate	+	0.6485	64.85%
CYP2C9 substrate	+	0.8087	80.87%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	+	0.7960	79.60%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.6343	63.43%
CYP inhibitory promiscuity	-	0.8682	86.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7035	70.35%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9529	95.29%
Skin irritation	-	0.8159	81.59%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5681	56.81%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8317	83.17%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6530	65.30%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5814	58.14%
Acute Oral Toxicity (c)	III	0.7742	77.42%
Estrogen receptor binding	+	0.7809	78.09%
Androgen receptor binding	+	0.7612	76.12%
Thyroid receptor binding	+	0.5134	51.34%
Glucocorticoid receptor binding	+	0.8052	80.52%
Aromatase binding	+	0.6467	64.67%
PPAR gamma	+	0.7630	76.30%
Honey bee toxicity	-	0.8360	83.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.8913	89.13%
Fish aquatic toxicity	+	0.9837	98.37%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	35481.3 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	6309.6 nM 6309.6 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	31622.8 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	12589.3 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	2116 nM	IC50	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	12589.3 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	2.2 nM	Potency	via Super-PRED
CHEMBL1697668	Q9Y6L6	Solute carrier organic anion transporter family member 1B1	2200 nM	Ki	PMID: 23571415
CHEMBL1743121	Q9NPD5	Solute carrier organic anion transporter family member 1B3	3820 nM	Ki	PMID: 23571415
CHEMBL1293232	Q16637	Survival motor neuron protein	56.2 nM	Potency	via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	794.3 nM	Potency	via Super-PRED
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	25118.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.43%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.74%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.17%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.05%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	91.91%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.88%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.67%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	88.58%	89.63%
CHEMBL3891	P07384	Calpain 1	85.76%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.28%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.77%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	82.38%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.64%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.65%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Scutellaria viscidula

Senecio retrorsus

Taxus wallichiana