Neocopiamycin B

Details

• Internal ID: 208410fd-1bd3-4c47-9246-5a8f735377cb
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 3-[[(10Z,16Z)-5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1CCC(C(C(CC(C(C=CC(=O)OC(C(C=CC(C(C(CC(CC(CC2CC(C(C(O2)(CC1)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCCC=CCCCNC(=NC)N)C)O)O)C)O
• SMILES (Isomeric): CC1CCC(C(C(CC(C(/C=C\C(=O)OC(C(/C=C\C(C(C(CC(CC(CC2CC(C(C(O2)(CC1)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCC/C=C/CCCNC(=NC)N)C)O)O)C)O
• InChI: InChI=1S/C54H95N3O16/c1-32-16-19-42(59)38(7)46(63)30-44(61)34(3)18-21-49(67)72-51(36(5)25-33(2)15-13-11-9-10-12-14-24-57-53(55)56-8)35(4)17-20-43(60)37(6)45(62)27-39(58)26-40(71-50(68)31-48(65)66)28-41-29-47(64)52(69)54(70,73-41)23-22-32/h9-10,17-18,20-21,32-47,51-52,58-64,69-70H,11-16,19,22-31H2,1-8H3,(H,65,66)(H3,55,56,57)/b10-9+,20-17-,21-18-
• InChI Key: DJTUBZQCOXOGEQ-NJEQGCGJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₅N₃O₁₆
• Molecular Weight: 1042.30 g/mol
• Exact Mass: 1041.67123395 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 16
• H-Bond Donor: 12
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8140	81.40%
Caco-2	-	0.8642	86.42%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5243	52.43%
OATP2B1 inhibitior	-	0.8673	86.73%
OATP1B1 inhibitior	+	0.7955	79.55%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9691	96.91%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.8456	84.56%
CYP3A4 substrate	+	0.7380	73.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8822	88.22%
CYP3A4 inhibition	-	0.9076	90.76%
CYP2C9 inhibition	-	0.8503	85.03%
CYP2C19 inhibition	-	0.8345	83.45%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	-	0.8413	84.13%
CYP2C8 inhibition	+	0.7246	72.46%
CYP inhibitory promiscuity	-	0.9948	99.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9009	90.09%
Skin irritation	-	0.7384	73.84%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7603	76.03%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5229	52.29%
skin sensitisation	-	0.8122	81.22%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9141	91.41%
Acute Oral Toxicity (c)	III	0.5685	56.85%
Estrogen receptor binding	+	0.8121	81.21%
Androgen receptor binding	+	0.6451	64.51%
Thyroid receptor binding	+	0.6198	61.98%
Glucocorticoid receptor binding	+	0.7918	79.18%
Aromatase binding	+	0.5496	54.96%
PPAR gamma	+	0.8258	82.58%
Honey bee toxicity	-	0.6705	67.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.4761	47.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.77%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.12%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.92%	96.38%
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.47%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.25%	94.08%
CHEMBL230	P35354	Cyclooxygenase-2	92.84%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.51%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.09%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.89%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	89.06%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.97%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.58%	96.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.36%	97.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.16%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.91%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.77%	93.00%
CHEMBL2514	O95665	Neurotensin receptor 2	87.67%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.37%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.32%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.28%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.66%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.80%	97.25%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	85.59%	92.32%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.46%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.20%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.56%	94.45%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.03%	96.25%
CHEMBL5646	Q6L5J4	FML2_HUMAN	83.19%	100.00%
CHEMBL5028	O14672	ADAM10	83.10%	97.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.00%	95.58%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.55%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.55%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.89%	89.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.62%	91.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.42%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.38%	100.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.23%	94.97%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.13%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.52%	94.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.24%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100986327
• LOTUS: LTS0235136
• wikiData: Q104982820