Maniwamycin A

Details

• Internal ID: 31fb78dc-5d2e-40d5-8752-7254068602c6
• Taxonomy: Organic 1,3-dipolar compounds > Allyl-type 1,3-dipolar organic compounds > Azoxy compounds
• IUPAC Name: [(E)-hex-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium
• SMILES (Canonical): CCCCC=C[N+](=NC(C)C(=O)C)[O-]
• SMILES (Isomeric): CCCC/C=C/[N+](=N[C@@H](C)C(=O)C)[O-]
• InChI: InChI=1S/C10H18N2O2/c1-4-5-6-7-8-12(14)11-9(2)10(3)13/h7-9H,4-6H2,1-3H3/b8-7+,12-11?/t9-/m0/s1
• InChI Key: WFHYSKXBQMLHKH-JFLSSZQFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈N₂O₂
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.136827821 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 122566-70-5
• Antibiotic KA 7367A
• KA 7367A
• BRN 4308506
• (S-(Z,E))-3-(1-Hexenyl-ONN-azoxy)-2-butanone
• (-)-Maniwamycin A; Antibiotic KA 7367A; KA 7367A
• 2-Butanone, 3-(1-hexenyl-ONN-azoxy)-, (S-(Z,E))-
• [(E)-hex-1-enyl]-oxido-[(2S)-3-oxobutan-2-yl]iminoazanium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9602	96.02%
Caco-2	+	0.5367	53.67%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5052	50.52%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8365	83.65%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8019	80.19%
P-glycoprotein inhibitior	-	0.9667	96.67%
P-glycoprotein substrate	-	0.8629	86.29%
CYP3A4 substrate	-	0.5580	55.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8569	85.69%
CYP3A4 inhibition	-	0.8665	86.65%
CYP2C9 inhibition	-	0.7801	78.01%
CYP2C19 inhibition	-	0.7155	71.55%
CYP2D6 inhibition	-	0.8843	88.43%
CYP1A2 inhibition	-	0.5919	59.19%
CYP2C8 inhibition	-	0.9613	96.13%
CYP inhibitory promiscuity	-	0.8213	82.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6100	61.00%
Carcinogenicity (trinary)	Danger	0.7426	74.26%
Eye corrosion	-	0.9180	91.80%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.6448	64.48%
Skin corrosion	-	0.8964	89.64%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5741	57.41%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7576	75.76%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5464	54.64%
Acute Oral Toxicity (c)	III	0.6384	63.84%
Estrogen receptor binding	-	0.8465	84.65%
Androgen receptor binding	-	0.5759	57.59%
Thyroid receptor binding	-	0.7466	74.66%
Glucocorticoid receptor binding	-	0.6838	68.38%
Aromatase binding	-	0.7557	75.57%
PPAR gamma	-	0.5629	56.29%
Honey bee toxicity	-	0.9404	94.04%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4257	42.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.71%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.96%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.29%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.87%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.86%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.39%	96.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.00%	92.88%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.43%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.92%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.89%	91.24%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.55%	92.29%

Plants that contains it

• Strychnos icaja

Cross-Links

• PubChem: 6439127
• LOTUS: LTS0103441
• wikiData: Q104991183