Phaeofungin

Details

• Internal ID: 64401884-89b5-4f89-b6b7-40bae7e41c2e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(3R,6R,9R,12S,15R,18R,21S)-3-[(1R)-1-hydroxyethyl]-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-12,18-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acid
• InChI: InChI=1S/C40H69N7O16/c1-6-7-8-9-10-11-12-13-14-15-16-40(5,62)29-18-30(52)43-26(19-48)36(58)42-22(2)33(55)44-25(17-31(53)54)35(57)41-23(3)34(56)45-27(20-49)37(59)46-28(21-50)38(60)47-32(24(4)51)39(61)63-29/h22-29,32,48-51,62H,6-21H2,1-5H3,(H,41,57)(H,42,58)(H,43,52)(H,44,55)(H,45,56)(H,46,59)(H,47,60)(H,53,54)/t22-,23+,24-,25-,26+,27-,28-,29?,32-,40?/m1/s1
• InChI Key: WKSAMKWFSYJCOB-YRHXLCEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₉N₇O₁₆
• Molecular Weight: 904.00 g/mol
• Exact Mass: 903.48007914 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): -3.37
• H-Bond Acceptor: 15
• H-Bond Donor: 13
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6032	60.32%
Caco-2	-	0.8580	85.80%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5559	55.59%
OATP2B1 inhibitior	-	0.7229	72.29%
OATP1B1 inhibitior	+	0.8262	82.62%
OATP1B3 inhibitior	+	0.9043	90.43%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8024	80.24%
P-glycoprotein inhibitior	+	0.7365	73.65%
P-glycoprotein substrate	+	0.8107	81.07%
CYP3A4 substrate	+	0.6176	61.76%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.7594	75.94%
CYP2C9 inhibition	-	0.9411	94.11%
CYP2C19 inhibition	-	0.9324	93.24%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9253	92.53%
CYP2C8 inhibition	-	0.6055	60.55%
CYP inhibitory promiscuity	-	0.9835	98.35%
UGT catelyzed	+	0.7159	71.59%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5941	59.41%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8996	89.96%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4375	43.75%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8640	86.40%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5824	58.24%
Acute Oral Toxicity (c)	III	0.6568	65.68%
Estrogen receptor binding	+	0.8034	80.34%
Androgen receptor binding	+	0.6597	65.97%
Thyroid receptor binding	+	0.5158	51.58%
Glucocorticoid receptor binding	+	0.6317	63.17%
Aromatase binding	+	0.6467	64.67%
PPAR gamma	+	0.7023	70.23%
Honey bee toxicity	-	0.9197	91.97%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5023	50.23%
Fish aquatic toxicity	-	0.6262	62.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.45%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.35%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	97.36%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	95.47%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.26%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.60%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.67%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.64%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.03%	97.29%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	89.93%	94.55%
CHEMBL3401	O75469	Pregnane X receptor	89.47%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.99%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.89%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.52%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.39%	99.23%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.35%	95.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.19%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.17%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.06%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.87%	92.88%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.79%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.21%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.19%	96.90%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.32%	90.93%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.42%	92.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.98%	94.66%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.92%	96.37%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.39%	96.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.39%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.72%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.44%	92.32%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.38%	95.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.23%	96.00%
CHEMBL1902	P62942	FK506-binding protein 1A	80.00%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71658899
• LOTUS: LTS0261389
• wikiData: Q77380814