Maniwamycin C

Details

• Internal ID: 9ecc0341-3809-44a7-bada-c8c46fbdd526
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
• IUPAC Name: 3-hydroxybutan-2-ylimino-[(E)-3-hydroxyhex-1-enyl]-oxidoazanium
• SMILES (Canonical): CCCC(C=C[N+](=NC(C)C(C)O)[O-])O
• SMILES (Isomeric): CCCC(/C=C/[N+](=NC(C)C(C)O)[O-])O
• InChI: InChI=1S/C10H20N2O3/c1-4-5-10(14)6-7-12(15)11-8(2)9(3)13/h6-10,13-14H,4-5H2,1-3H3/b7-6+,12-11?
• InChI Key: STZRYOCJRPONFG-WQAKAUOBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀N₂O₃
• Molecular Weight: 216.28 g/mol
• Exact Mass: 216.14739250 g/mol
• Topological Polar Surface Area (TPSA): 81.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 3-hydroxybutan-2-ylimino-((E)-3-hydroxyhex-1-enyl)-oxidoazanium
• 3-hydroxybutan-2-ylimino-[(E)-3-hydroxyhex-1-enyl]-oxidoazanium
• RefChem:155661
• CHEMBL5197420
• CHEBI:225442

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9013	90.13%
Caco-2	-	0.7795	77.95%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6144	61.44%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9393	93.93%
P-glycoprotein inhibitior	-	0.9493	94.93%
P-glycoprotein substrate	-	0.8822	88.22%
CYP3A4 substrate	-	0.5802	58.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8484	84.84%
CYP3A4 inhibition	-	0.7669	76.69%
CYP2C9 inhibition	-	0.7973	79.73%
CYP2C19 inhibition	-	0.7675	76.75%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	-	0.7213	72.13%
CYP2C8 inhibition	-	0.9453	94.53%
CYP inhibitory promiscuity	-	0.9013	90.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5500	55.00%
Carcinogenicity (trinary)	Danger	0.5884	58.84%
Eye corrosion	-	0.9484	94.84%
Eye irritation	-	0.9910	99.10%
Skin irritation	-	0.7226	72.26%
Skin corrosion	-	0.9066	90.66%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6193	61.93%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5415	54.15%
skin sensitisation	-	0.7940	79.40%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5796	57.96%
Acute Oral Toxicity (c)	III	0.6306	63.06%
Estrogen receptor binding	-	0.8218	82.18%
Androgen receptor binding	-	0.7769	77.69%
Thyroid receptor binding	-	0.5230	52.30%
Glucocorticoid receptor binding	-	0.6636	66.36%
Aromatase binding	-	0.7010	70.10%
PPAR gamma	-	0.7071	70.71%
Honey bee toxicity	-	0.8892	88.92%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.7000	70.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.09%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.74%	96.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.12%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.00%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.94%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.15%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.18%	97.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.17%	97.29%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.94%	92.88%
CHEMBL221	P23219	Cyclooxygenase-1	81.10%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.90%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.55%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589371
• LOTUS: LTS0121943
• wikiData: Q105260716