Clavanin D

Details

• Internal ID: a30ede35-6e88-45ca-b91c-ff2d13e8c0ce
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-N-[(2S)-1-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S)-1,3-dihydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-phenylpropan-2-yl]imino-3-methylbutan-2-yl]imino-3-(1H-imidazol-5-yl)propan-2-yl]iminopropan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]butanediimidic acid
• InChI: InChI=1S/C131H191N35O26/c1-17-76(13)109(166-130(191)110(77(14)18-2)165-116(177)88(43-33-49-141-131(136)137)148-103(169)64-142-113(174)91(50-71(3)4)154-117(178)92(51-72(5)6)155-115(176)89(42-31-32-48-132)151-119(180)95(153-112(173)78(15)133)54-81-38-27-21-28-39-81)129(190)160-97(57-84-61-138-68-145-84)120(181)157-98(58-85-62-139-69-146-85)123(184)162-106(73(7)8)126(187)144-66-105(171)150-100(60-102(134)168)121(182)156-96(55-82-40-29-22-30-41-82)122(183)163-108(75(11)12)128(189)159-93(56-83-44-46-87(192-16)47-45-83)114(175)143-65-104(170)149-94(53-80-36-25-20-26-37-80)118(179)161-101(67-167)125(186)158-99(59-86-63-140-70-147-86)124(185)164-107(74(9)10)127(188)152-90(111(135)172)52-79-34-23-19-24-35-79/h19-30,34-41,44-47,61-63,68-78,88-101,106-110,167H,17-18,31-33,42-43,48-60,64-67,132-133H2,1-16H3,(H2,134,168)(H2,135,172)(H,138,145)(H,139,146)(H,140,147)(H,142,174)(H,143,175)(H,144,187)(H,148,169)(H,149,170)(H,150,171)(H,151,180)(H,152,188)(H,153,173)(H,154,178)(H,155,176)(H,156,182)(H,157,181)(H,158,186)(H,159,189)(H,160,190)(H,161,179)(H,162,184)(H,163,183)(H,164,185)(H,165,177)(H,166,191)(H4,136,137,141)/t76-,77-,78-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,106-,107-,108-,109-,110-/m0/s1
• InChI Key: JUNQHUQTVGERJH-ARRSVCOSSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃₁H₁₉₁N₃₅O₂₆
• Molecular Weight: 2672.10 g/mol
• Exact Mass: 2671.4733062 g/mol
• Topological Polar Surface Area (TPSA): 1030.00 Ų
• XlogP: 16.70
• Atomic LogP (AlogP): 16.50
• H-Bond Acceptor: 32
• H-Bond Donor: 35
• Rotatable Bonds: 84

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9581	95.81%
Caco-2	-	0.8560	85.60%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5572	55.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8090	80.90%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9478	94.78%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8582	85.82%
CYP3A4 substrate	+	0.7250	72.50%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7934	79.34%
CYP3A4 inhibition	-	0.6371	63.71%
CYP2C9 inhibition	-	0.8003	80.03%
CYP2C19 inhibition	-	0.7517	75.17%
CYP2D6 inhibition	-	0.8109	81.09%
CYP1A2 inhibition	-	0.7948	79.48%
CYP2C8 inhibition	+	0.8524	85.24%
CYP inhibitory promiscuity	-	0.8788	87.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5883	58.83%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7327	73.27%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5710	57.10%
skin sensitisation	-	0.8414	84.14%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8897	88.97%
Acute Oral Toxicity (c)	III	0.6319	63.19%
Estrogen receptor binding	-	0.5833	58.33%
Androgen receptor binding	+	0.7880	78.80%
Thyroid receptor binding	+	0.8207	82.07%
Glucocorticoid receptor binding	+	0.8560	85.60%
Aromatase binding	+	0.7973	79.73%
PPAR gamma	+	0.7888	78.88%
Honey bee toxicity	-	0.6691	66.91%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.6269	62.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.95%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	98.92%	90.24%
CHEMBL1628481	P35414	Apelin receptor	97.04%	97.89%
CHEMBL1255126	O15151	Protein Mdm4	96.41%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.12%	99.17%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	95.99%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	93.63%	95.55%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	93.56%	93.24%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	93.19%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.74%	94.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.65%	97.23%
CHEMBL2535	P11166	Glucose transporter	91.60%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.31%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.46%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.00%	95.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.88%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.43%	95.89%
CHEMBL3837	P07711	Cathepsin L	88.39%	96.61%
CHEMBL4581	P52732	Kinesin-like protein 1	88.36%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.79%	86.33%
CHEMBL240	Q12809	HERG	87.45%	89.76%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.17%	97.21%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.15%	98.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.83%	92.68%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.71%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.40%	97.29%
CHEMBL4208	P20618	Proteasome component C5	85.60%	90.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.46%	97.64%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.44%	91.81%
CHEMBL3891	P07384	Calpain 1	85.37%	93.04%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.38%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.36%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.26%	95.89%
CHEMBL2514	O95665	Neurotensin receptor 2	84.18%	100.00%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	84.02%	88.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.64%	96.47%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.22%	91.38%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.12%	97.53%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102066134
• LOTUS: LTS0100164
• wikiData: Q105135335