Fulvocin C

Details

• Internal ID: eb486cb5-cc95-428e-b3a4-0f8292bf7bb3
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-[[4-amino-2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C106H144N26O33S4/c1-49(2)84(104(162)122-66(33-56-19-25-60(137)26-20-56)93(151)127-74(46-167)98(156)115-51(4)89(147)126-76(48-169)99(157)121-69(37-78(108)140)90(148)111-40-80(142)117-70(38-79(109)141)94(152)119-65(32-55-14-9-8-10-15-55)92(150)123-71(106(164)165)35-58-23-29-62(139)30-24-58)129-96(154)68(36-59-39-110-64-17-12-11-16-63(59)64)116-81(143)41-113-102(160)85(52(5)134)128-83(145)43-112-91(149)73(45-166)118-82(144)42-114-103(161)86(53(6)135)130-101(159)77-18-13-31-132(77)105(163)87(54(7)136)131-95(153)67(34-57-21-27-61(138)28-22-57)120-97(155)72(44-133)124-100(158)75(47-168)125-88(146)50(3)107/h8-12,14-17,19-30,39,49-54,65-77,84-87,110,133-139,166-169H,13,18,31-38,40-48,107H2,1-7H3,(H2,108,140)(H2,109,141)(H,111,148)(H,112,149)(H,113,160)(H,114,161)(H,115,156)(H,116,143)(H,117,142)(H,118,144)(H,119,152)(H,120,155)(H,121,157)(H,122,162)(H,123,150)(H,124,158)(H,125,146)(H,126,147)(H,127,151)(H,128,145)(H,129,154)(H,130,159)(H,131,153)(H,164,165)
• InChI Key: UXCLPCJWPYUVDN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₆H₁₄₄N₂₆O₃₃S₄
• Molecular Weight: 2438.70 g/mol
• Exact Mass: 2437.9305507 g/mol
• Topological Polar Surface Area (TPSA): 942.00 Ų
• XlogP: -8.20
• Atomic LogP (AlogP): -11.79
• H-Bond Acceptor: 37
• H-Bond Donor: 37
• Rotatable Bonds: 67

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8497	84.97%
Caco-2	-	0.8604	86.04%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4552	45.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8295	82.95%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9646	96.46%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8554	85.54%
CYP3A4 substrate	+	0.7501	75.01%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8066	80.66%
CYP3A4 inhibition	-	0.5248	52.48%
CYP2C9 inhibition	-	0.8496	84.96%
CYP2C19 inhibition	-	0.8267	82.67%
CYP2D6 inhibition	-	0.8914	89.14%
CYP1A2 inhibition	-	0.8680	86.80%
CYP2C8 inhibition	+	0.7747	77.47%
CYP inhibitory promiscuity	-	0.6426	64.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5950	59.50%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7963	79.63%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7214	72.14%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6009	60.09%
skin sensitisation	-	0.8931	89.31%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8848	88.48%
Acute Oral Toxicity (c)	III	0.5636	56.36%
Estrogen receptor binding	-	0.6031	60.31%
Androgen receptor binding	+	0.7277	72.77%
Thyroid receptor binding	+	0.8269	82.69%
Glucocorticoid receptor binding	+	0.8560	85.60%
Aromatase binding	+	0.8297	82.97%
PPAR gamma	+	0.7719	77.19%
Honey bee toxicity	-	0.6849	68.49%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8104	81.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.53%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	99.40%	90.20%
CHEMBL230	P35354	Cyclooxygenase-2	99.35%	89.63%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.17%	97.23%
CHEMBL4040	P28482	MAP kinase ERK2	98.44%	83.82%
CHEMBL1914	P06276	Butyrylcholinesterase	98.17%	95.00%
CHEMBL3176	O43603	Galanin receptor 2	98.12%	98.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.39%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.37%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.07%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	96.78%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.73%	97.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.59%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	96.44%	95.52%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.78%	88.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.51%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.38%	93.10%
CHEMBL259	P32245	Melanocortin receptor 4	95.33%	95.38%
CHEMBL4123	P30989	Neurotensin receptor 1	95.03%	96.67%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.98%	95.17%
CHEMBL2535	P11166	Glucose transporter	93.86%	98.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.61%	88.56%
CHEMBL3837	P07711	Cathepsin L	93.12%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	92.72%	90.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	92.31%	91.81%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.92%	90.08%
CHEMBL236	P41143	Delta opioid receptor	91.84%	99.35%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.68%	96.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.45%	94.66%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.12%	95.89%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	90.78%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.69%	91.19%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	90.49%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.46%	99.17%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.35%	89.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.35%	99.15%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.00%	95.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	89.94%	98.24%
CHEMBL321	P14780	Matrix metalloproteinase 9	89.76%	92.12%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.71%	93.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.55%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.33%	93.99%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.47%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.24%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.95%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.79%	97.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.59%	96.28%
CHEMBL4393	P39900	Matrix metalloproteinase 12	87.50%	92.22%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	86.55%	98.94%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.44%	96.67%
CHEMBL249	P25103	Neurokinin 1 receptor	86.37%	99.17%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.02%	82.86%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.62%	82.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.19%	89.00%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	84.46%	82.50%
CHEMBL4208	P20618	Proteasome component C5	84.24%	90.00%
CHEMBL4801	P29466	Caspase-1	84.20%	96.85%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.05%	92.80%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	82.22%	97.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.60%	96.00%
CHEMBL233	P35372	Mu opioid receptor	80.09%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584226
• LOTUS: LTS0234208
• wikiData: Q77281177