cyclo[D-N(Me)Ala-Gly-xiIle-N(Me)Ser-N(Me)Val-Ser-Val-D-N(Me)Phe-Gly-Val-N(Me)xiThr-Val-N(Me)xiThr-Val]

Details

• Internal ID: 74f6f8a8-224d-40e4-afa6-0efed795a5f3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-butan-2-yl-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
• SMILES (Canonical): CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NCC(=O)N1)C)C)C(C)C)C(C)O)C)C(C)C)C(C)O)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CO)C(C)C)C)CO)C
• SMILES (Isomeric): CCC(C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)NCC(=O)N1)C)C)C(C)C)C(C)O)C)C(C)C)C(C)O)C)C(C)C)CC2=CC=CC=C2)C)C(C)C)CO)C(C)C)C)CO)C
• InChI: InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38?,39-,40?,41?,43+,44-,45+,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1
• InChI Key: JZQBDJISEJPACT-VNNKLTEMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₇H₁₁₂N₁₄O₁₈
• Molecular Weight: 1401.70 g/mol
• Exact Mass: 1400.82790278 g/mol
• Topological Polar Surface Area (TPSA): 436.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): -3.56
• H-Bond Acceptor: 18
• H-Bond Donor: 12
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8432	84.32%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5218	52.18%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8315	83.15%
OATP1B3 inhibitior	+	0.8433	84.33%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9729	97.29%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8242	82.42%
CYP3A4 substrate	+	0.6764	67.64%
CYP2C9 substrate	-	0.6012	60.12%
CYP2D6 substrate	-	0.8171	81.71%
CYP3A4 inhibition	-	0.6061	60.61%
CYP2C9 inhibition	-	0.8884	88.84%
CYP2C19 inhibition	-	0.8610	86.10%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.9189	91.89%
CYP2C8 inhibition	+	0.5753	57.53%
CYP inhibitory promiscuity	-	0.9939	99.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6810	68.10%
Carcinogenicity (trinary)	Non-required	0.6299	62.99%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.7680	76.80%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7233	72.33%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5713	57.13%
skin sensitisation	-	0.8654	86.54%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8171	81.71%
Acute Oral Toxicity (c)	III	0.7034	70.34%
Estrogen receptor binding	+	0.7243	72.43%
Androgen receptor binding	+	0.7257	72.57%
Thyroid receptor binding	+	0.6549	65.49%
Glucocorticoid receptor binding	+	0.7259	72.59%
Aromatase binding	+	0.6529	65.29%
PPAR gamma	+	0.8051	80.51%
Honey bee toxicity	-	0.7995	79.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.6618	66.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.83%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.40%	94.45%
CHEMBL4071	P08311	Cathepsin G	90.04%	94.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.72%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.59%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.72%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.20%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.49%	90.00%
CHEMBL1949	P62937	Cyclophilin A	87.40%	98.57%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	86.05%	95.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.28%	93.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.18%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.57%	97.14%
CHEMBL3524	P56524	Histone deacetylase 4	84.07%	92.97%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.86%	92.67%
CHEMBL221	P23219	Cyclooxygenase-1	83.32%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.29%	95.89%
CHEMBL2443	P49862	Kallikrein 7	81.03%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.92%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	80.40%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587799
• LOTUS: LTS0252201
• wikiData: Q105137509