Pneumocandin A1

Details

• Internal ID: ad88c247-ba7b-42c8-9700-cd584b57857f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
• InChI: InChI=1S/C51H82N8O16/c1-6-26(2)19-27(3)13-11-9-7-8-10-12-14-40(67)53-33-22-38(65)48(72)57-49(73)43-44(68)28(4)24-59(43)51(75)42(37(64)23-39(52)66)56-46(70)34(21-36(63)30-15-17-31(61)18-16-30)54-47(71)35-20-32(62)25-58(35)50(74)41(29(5)60)55-45(33)69/h15-18,26-29,32-38,41-44,48,60-65,68,72H,6-14,19-25H2,1-5H3,(H2,52,66)(H,53,67)(H,54,71)(H,55,69)(H,56,70)(H,57,73)/t26-,27+,28-,29+,32+,33+,34-,35-,36+,37+,38+,41-,42-,43-,44-,48+/m0/s1
• InChI Key: QHYUKZZCYGMWMK-FGYLIMHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂N₈O₁₆
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.58487856 g/mol
• Topological Polar Surface Area (TPSA): 391.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -2.07
• H-Bond Acceptor: 16
• H-Bond Donor: 14
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6320	63.20%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4003	40.03%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8142	81.42%
OATP1B3 inhibitior	+	0.9206	92.06%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8931	89.31%
P-glycoprotein inhibitior	+	0.7384	73.84%
P-glycoprotein substrate	+	0.8875	88.75%
CYP3A4 substrate	+	0.7297	72.97%
CYP2C9 substrate	-	0.6156	61.56%
CYP2D6 substrate	-	0.8030	80.30%
CYP3A4 inhibition	-	0.9173	91.73%
CYP2C9 inhibition	-	0.9384	93.84%
CYP2C19 inhibition	-	0.9037	90.37%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	-	0.9478	94.78%
CYP2C8 inhibition	+	0.8339	83.39%
CYP inhibitory promiscuity	-	0.9766	97.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8984	89.84%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.9266	92.66%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3605	36.05%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6800	68.00%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6065	60.65%
Acute Oral Toxicity (c)	III	0.6486	64.86%
Estrogen receptor binding	+	0.7935	79.35%
Androgen receptor binding	+	0.7126	71.26%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	+	0.6339	63.39%
Aromatase binding	+	0.5930	59.30%
PPAR gamma	+	0.7971	79.71%
Honey bee toxicity	-	0.7071	70.71%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7814	78.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.79%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.36%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.19%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.49%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.19%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.95%	85.14%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	93.87%	95.00%
CHEMBL2996	Q05655	Protein kinase C delta	93.28%	97.79%
CHEMBL256	P0DMS8	Adenosine A3 receptor	91.29%	95.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.10%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.00%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.92%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.27%	89.62%
CHEMBL299	P17252	Protein kinase C alpha	88.12%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	87.98%	90.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.85%	97.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.78%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	86.00%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.57%	90.08%
CHEMBL2514	O95665	Neurotensin receptor 2	85.37%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.17%	94.66%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.63%	90.93%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.14%	88.42%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.00%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.81%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.05%	92.86%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.96%	96.11%
CHEMBL2535	P11166	Glucose transporter	82.81%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.46%	89.50%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.43%	96.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.20%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.92%	82.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.52%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585635
• LOTUS: LTS0244170
• wikiData: Q77484068