Incarnatapeptin B

Details

• Internal ID: 815c84ab-dd6f-43fb-8e02-d6faf309f223
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (2S)-2-[(3R,5R)-3,5-dimethyl-2,6-dioxabicyclo[2.2.2]octan-1-yl]-2-hydroxy-N-[(3R,10S,13R,20S,21S,24S,27S)-11-hydroxy-24-[(1R)-1-hydroxyethyl]-10-methyl-2,9,12,19,23,26-hexaoxo-21-propan-2-yl-22-oxa-1,7,8,11,17,18,25,31-octazatetracyclo[25.4.0.03,8.013,18]hentriacontan-20-yl]propanamide
• SMILES (Canonical): CC1C2CCC(O1)(OC2C)C(C)(C(=O)NC3C(OC(=O)C(NC(=O)C4CCCNN4C(=O)C5CCCNN5C(=O)C(N(C(=O)C6CCCNN6C3=O)O)C)C(C)O)C(C)C)O
• SMILES (Isomeric): C[C@@H]1C2CCC(O1)(O[C@@H]2C)[C@@](C)(C(=O)N[C@H]3[C@@H](OC(=O)[C@@H](NC(=O)[C@@H]4CCCNN4C(=O)[C@H]5CCCNN5C(=O)[C@@H](N(C(=O)[C@H]6CCCNN6C3=O)O)C)[C@@H](C)O)C(C)C)O
• InChI: InChI=1S/C39H63N9O13/c1-19(2)30-29(44-37(56)38(7,57)39-15-14-24(22(5)60-39)23(6)61-39)35(54)47-27(13-10-18-42-47)34(53)48(58)20(3)32(51)46-26(12-9-17-41-46)33(52)45-25(11-8-16-40-45)31(50)43-28(21(4)49)36(55)59-30/h19-30,40-42,49,57-58H,8-18H2,1-7H3,(H,43,50)(H,44,56)/t20-,21+,22+,23+,24?,25-,26+,27+,28-,29-,30-,38+,39?/m0/s1
• InChI Key: PPOCPQTXIGARKU-YKLWHMBGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₃N₉O₁₃
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.45453310 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -2.31
• H-Bond Acceptor: 16
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8022	80.22%
Caco-2	-	0.8560	85.60%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4303	43.03%
OATP2B1 inhibitior	-	0.7222	72.22%
OATP1B1 inhibitior	+	0.8288	82.88%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6853	68.53%
P-glycoprotein inhibitior	+	0.7459	74.59%
P-glycoprotein substrate	+	0.7791	77.91%
CYP3A4 substrate	+	0.7061	70.61%
CYP2C9 substrate	-	0.8059	80.59%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.7766	77.66%
CYP2C19 inhibition	-	0.7655	76.55%
CYP2D6 inhibition	-	0.8910	89.10%
CYP1A2 inhibition	-	0.8562	85.62%
CYP2C8 inhibition	+	0.6127	61.27%
CYP inhibitory promiscuity	-	0.9749	97.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4766	47.66%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9059	90.59%
Skin irritation	-	0.7590	75.90%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.6664	66.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5289	52.89%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5727	57.27%
skin sensitisation	-	0.8327	83.27%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.4695	46.95%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.8254	82.54%
Androgen receptor binding	+	0.7423	74.23%
Thyroid receptor binding	+	0.5700	57.00%
Glucocorticoid receptor binding	+	0.6770	67.70%
Aromatase binding	+	0.6560	65.60%
PPAR gamma	+	0.7678	76.78%
Honey bee toxicity	-	0.7127	71.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.5145	51.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.55%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.40%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.98%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.54%	90.93%
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.58%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	95.24%	91.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	94.59%	97.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.53%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.05%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.96%	97.14%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.53%	95.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.35%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.18%	93.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.96%	98.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.95%	93.04%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.20%	92.88%
CHEMBL3837	P07711	Cathepsin L	87.51%	96.61%
CHEMBL4302	P08183	P-glycoprotein 1	87.48%	92.98%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.45%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.80%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	86.55%	98.59%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.48%	89.50%
CHEMBL4072	P07858	Cathepsin B	85.88%	93.67%
CHEMBL3384	Q16512	Protein kinase N1	85.83%	80.71%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	84.97%	82.50%
CHEMBL1902	P62942	FK506-binding protein 1A	84.28%	97.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.20%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.68%	89.05%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.53%	98.99%
CHEMBL340	P08684	Cytochrome P450 3A4	83.07%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.91%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.61%	95.56%
CHEMBL5028	O14672	ADAM10	82.53%	97.50%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.38%	94.78%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.00%	97.86%
CHEMBL299	P17252	Protein kinase C alpha	81.05%	98.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.87%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.85%	95.50%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.15%	94.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684658
• LOTUS: LTS0077872
• wikiData: Q105212985