Odilorhabdin NOSO-95C

Details

• Internal ID: 94f1a214-be52-4c9e-a280-ea4f850463c0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
• SMILES (Canonical): C1CC(N(C1)C(=O)C(CCCN)NC(=O)CNC(=O)C(C(CN)O)NC(=O)C(C(CN)O)NC(=O)C(CCCCN)N)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCCCN)C(=O)NC(=CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NCCCCN
• SMILES (Isomeric): C1C[C@H](N(C1)C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H]([C@H](CN)O)NC(=O)[C@H]([C@H](CN)O)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)/C(=O)N[C@@H](CCCCN)C(=O)NCCCCN
• InChI: InChI=1S/C54H101N23O12/c55-18-4-1-12-33(62)45(81)75-44(41(79)28-61)52(88)76-43(40(78)27-60)51(87)68-30-42(80)70-37(15-9-22-59)53(89)77-25-11-17-39(77)50(86)74-38(26-32-29-65-31-69-32)49(85)73-35(14-3-6-20-57)47(83)72-36(16-10-24-67-54(63)64)48(84)71-34(13-2-5-19-56)46(82)66-23-8-7-21-58/h16,29,31,33-35,37-41,43-44,78-79H,1-15,17-28,30,55-62H2,(H,65,69)(H,66,82)(H,68,87)(H,70,80)(H,71,84)(H,72,83)(H,73,85)(H,74,86)(H,75,81)(H,76,88)(H4,63,64,67)/b36-16-/t33-,34-,35-,37+,38-,39-,40-,41-,43-,44-/m0/s1
• InChI Key: VFODIGMPMDOVDF-SLXJRBCYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₁₀₁N₂₃O₁₂
• Molecular Weight: 1264.50 g/mol
• Exact Mass: 1263.80000575 g/mol
• Topological Polar Surface Area (TPSA): 624.00 Ų
• XlogP: -10.10
• Atomic LogP (AlogP): -9.42
• H-Bond Acceptor: 22
• H-Bond Donor: 22
• Rotatable Bonds: 46

Synonyms

• CHEMBL4163760
• SCHEMBL19488055
• BDBM611535
• BDBM611540
• US10626144, Compound Odilomycin C
• US10626144, Compound 22.12

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7779	77.79%
Caco-2	-	0.8602	86.02%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7331	73.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8033	80.33%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.7009	70.09%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9616	96.16%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8474	84.74%
CYP3A4 substrate	+	0.7347	73.47%
CYP2C9 substrate	-	0.8055	80.55%
CYP2D6 substrate	-	0.8108	81.08%
CYP3A4 inhibition	-	0.8305	83.05%
CYP2C9 inhibition	-	0.8728	87.28%
CYP2C19 inhibition	-	0.8123	81.23%
CYP2D6 inhibition	-	0.8916	89.16%
CYP1A2 inhibition	-	0.7875	78.75%
CYP2C8 inhibition	+	0.7816	78.16%
CYP inhibitory promiscuity	-	0.9774	97.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5411	54.11%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.7337	73.37%
Skin corrosion	-	0.9161	91.61%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6713	67.13%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8375	83.75%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8803	88.03%
Acute Oral Toxicity (c)	III	0.6029	60.29%
Estrogen receptor binding	+	0.6508	65.08%
Androgen receptor binding	+	0.6900	69.00%
Thyroid receptor binding	+	0.6142	61.42%
Glucocorticoid receptor binding	+	0.6411	64.11%
Aromatase binding	+	0.7273	72.73%
PPAR gamma	+	0.6560	65.60%
Honey bee toxicity	-	0.7069	70.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.7297	72.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.76%	98.33%
CHEMBL230	P35354	Cyclooxygenase-2	99.50%	89.63%
CHEMBL2581	P07339	Cathepsin D	99.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.44%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	99.01%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	98.76%	96.67%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.64%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	98.40%	88.42%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.66%	97.09%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.33%	98.94%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	96.87%	95.52%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.65%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	96.20%	90.20%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.10%	93.10%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	95.78%	96.28%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.69%	98.24%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.63%	97.21%
CHEMBL4123	P30989	Neurotensin receptor 1	95.56%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.54%	97.64%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.05%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	94.44%	98.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	94.28%	82.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.88%	100.00%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	92.97%	94.55%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.61%	90.71%
CHEMBL233	P35372	Mu opioid receptor	92.58%	97.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.57%	98.05%
CHEMBL2535	P11166	Glucose transporter	91.14%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.11%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.97%	96.90%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.67%	91.81%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.49%	93.33%
CHEMBL3837	P07711	Cathepsin L	90.32%	96.61%
CHEMBL3038469	P24941	CDK2/Cyclin A	89.96%	91.38%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	89.92%	96.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.90%	96.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.80%	95.00%
CHEMBL4581	P52732	Kinesin-like protein 1	89.17%	93.18%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.15%	94.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.98%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.89%	88.56%
CHEMBL236	P41143	Delta opioid receptor	88.68%	99.35%
CHEMBL3018	Q9Y5Y6	Matriptase	88.60%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.39%	90.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.16%	95.89%
CHEMBL249	P25103	Neurokinin 1 receptor	88.14%	99.17%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.95%	96.03%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	87.80%	92.38%
CHEMBL204	P00734	Thrombin	87.65%	96.01%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.53%	93.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.01%	94.66%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	86.92%	93.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.90%	95.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.64%	95.58%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	86.18%	95.20%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.93%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.49%	93.00%
CHEMBL3384	Q16512	Protein kinase N1	85.46%	80.71%
CHEMBL4208	P20618	Proteasome component C5	85.01%	90.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.94%	96.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.92%	93.56%
CHEMBL255	P29275	Adenosine A2b receptor	84.87%	98.59%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.60%	94.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.87%	95.50%
CHEMBL3176	O43603	Galanin receptor 2	83.54%	98.89%
CHEMBL325	Q13547	Histone deacetylase 1	83.26%	95.92%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	82.69%	82.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.65%	90.24%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	82.13%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.10%	95.17%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	82.04%	99.77%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.84%	82.38%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	81.48%	81.58%
CHEMBL5646	Q6L5J4	FML2_HUMAN	81.30%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.27%	91.19%
CHEMBL2973	O75116	Rho-associated protein kinase 2	80.55%	96.73%

Plants that contains it

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Cross-Links

• PubChem: 132031638
• LOTUS: LTS0173178
• wikiData: Q105285474