30-Ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,10,12,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Details

• Internal ID: 762ee327-36f5-45f5-8dc6-fcb0a66ad3fc
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Peptoid-peptide hybrids > Cyclosporins
• IUPAC Name: 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,10,12,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES (Canonical): CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
• SMILES (Isomeric): CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
• InChI: InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-56(79)64-42(25-2)58(81)67(18)32-47(73)68(19)44(29-34(5)6)55(78)66-48(37(11)12)60(83)70(21)45(30-35(7)8)53(76)62-40(16)52(75)63-41(17)57(80)69(20)46(31-36(9)10)54(77)65-43(28-33(3)4)59(82)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,76)(H,63,75)(H,64,79)(H,65,77)(H,66,78)
• InChI Key: NPEONIHYDZZZGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₉N₁₁O₁₂
• Molecular Weight: 1188.60 g/mol
• Exact Mass: 1187.82571795 g/mol
• Topological Polar Surface Area (TPSA): 288.00 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6464	64.64%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.5714	57.14%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	-	0.6893	68.93%
OATP1B3 inhibitior	-	0.5699	56.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9631	96.31%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8040	80.40%
CYP3A4 substrate	+	0.7718	77.18%
CYP2C9 substrate	-	0.8284	82.84%
CYP2D6 substrate	-	0.8475	84.75%
CYP3A4 inhibition	-	0.6112	61.12%
CYP2C9 inhibition	-	0.9230	92.30%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.5763	57.63%
CYP inhibitory promiscuity	-	0.9968	99.68%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5869	58.69%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.8990	89.90%
Skin irritation	-	0.7606	76.06%
Skin corrosion	-	0.9104	91.04%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3829	38.29%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.8432	84.32%
skin sensitisation	-	0.8771	87.71%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7315	73.15%
Acute Oral Toxicity (c)	III	0.7726	77.26%
Estrogen receptor binding	+	0.7829	78.29%
Androgen receptor binding	+	0.7203	72.03%
Thyroid receptor binding	+	0.6293	62.93%
Glucocorticoid receptor binding	+	0.7133	71.33%
Aromatase binding	+	0.6126	61.26%
PPAR gamma	+	0.7936	79.36%
Honey bee toxicity	-	0.7512	75.12%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.5926	59.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1949	P62937	Cyclophilin A	99.52%	98.57%
CHEMBL2581	P07339	Cathepsin D	99.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.35%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.10%	94.75%
CHEMBL4072	P07858	Cathepsin B	90.84%	93.67%
CHEMBL321	P14780	Matrix metalloproteinase 9	90.67%	92.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	89.14%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.62%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.93%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.88%	90.71%
CHEMBL333	P08253	Matrix metalloproteinase-2	87.72%	96.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.56%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.70%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.62%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.90%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.36%	95.93%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.20%	90.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.17%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.04%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.46%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.96%	91.11%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.10%	92.32%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.91%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.45%	96.47%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.43%	90.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.30%	89.50%
CHEMBL299	P17252	Protein kinase C alpha	80.00%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75015828
• LOTUS: LTS0092357
• wikiData: Q105182998