(Z)-5-[3-[5-[3-[[(E)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]propyl]-8-[3-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]propyl]-11,14-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid

Details

• Internal ID: 6ba26023-d10b-4b9f-b3b3-b342188ea93e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (Z)-5-[3-[5-[3-[[(E)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]propyl]-8-[3-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]propyl]-11,14-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid
• SMILES (Canonical): CC(=CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)CO)CCCN(C(=O)C=C(C)CC(=O)O)O)CCCN(C(=O)C=C(C)CC(=O)O)O)O)CC(=O)O
• SMILES (Isomeric): C/C(=C/C(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)CO)CCCN(C(=O)/C=C(/C)\CC(=O)O)O)CCCN(C(=O)/C=C(\C)/CC(=O)O)O)O)/CC(=O)O
• InChI: InChI=1S/C41H61N9O20/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25/h13-15,25-29,51-52,68-70H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62)/b22-13-,23-14+,24-15-
• InChI Key: DKSPATNIHZSGOP-YZSKCGIOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₁N₉O₂₀
• Molecular Weight: 1000.00 g/mol
• Exact Mass: 999.40328537 g/mol
• Topological Polar Surface Area (TPSA): 449.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -4.22
• H-Bond Acceptor: 17
• H-Bond Donor: 14
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5095	50.95%
Caco-2	-	0.8594	85.94%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6766	67.66%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8654	86.54%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5509	55.09%
P-glycoprotein inhibitior	+	0.7448	74.48%
P-glycoprotein substrate	+	0.7091	70.91%
CYP3A4 substrate	+	0.6134	61.34%
CYP2C9 substrate	+	0.6134	61.34%
CYP2D6 substrate	-	0.8982	89.82%
CYP3A4 inhibition	-	0.8523	85.23%
CYP2C9 inhibition	-	0.8316	83.16%
CYP2C19 inhibition	-	0.8092	80.92%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.8464	84.64%
CYP2C8 inhibition	-	0.8161	81.61%
CYP inhibitory promiscuity	-	0.9942	99.42%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.4186	41.86%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7561	75.61%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4739	47.39%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5424	54.24%
skin sensitisation	-	0.8396	83.96%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6021	60.21%
Acute Oral Toxicity (c)	III	0.5841	58.41%
Estrogen receptor binding	+	0.7645	76.45%
Androgen receptor binding	+	0.6488	64.88%
Thyroid receptor binding	+	0.5475	54.75%
Glucocorticoid receptor binding	-	0.4928	49.28%
Aromatase binding	+	0.6317	63.17%
PPAR gamma	+	0.7187	71.87%
Honey bee toxicity	-	0.9019	90.19%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.6024	60.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.61%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.95%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.43%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.13%	89.34%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.91%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.91%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.61%	93.00%
CHEMBL4071	P08311	Cathepsin G	83.15%	94.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.07%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.72%	94.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.27%	97.64%
CHEMBL3401	O75469	Pregnane X receptor	81.98%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	81.24%	98.59%
CHEMBL226	P30542	Adenosine A1 receptor	80.87%	95.93%
CHEMBL220	P22303	Acetylcholinesterase	80.80%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.55%	95.56%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.35%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 91819949
• LOTUS: LTS0089272
• wikiData: Q104983681