Cleromyrine I

Details

• Internal ID: 23be582f-6572-4f0d-bc86-26bc70947250
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 9-benzyl-15-butan-2-yl-6-methyl-12-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N1)C)CC3=CC=CC=C3)C(C)C
• SMILES (Isomeric): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N1)C)CC3=CC=CC=C3)C(C)C
• InChI: InChI=1S/C30H44N6O6/c1-6-18(4)25-30(42)34-24(17(2)3)29(41)33-21(15-20-11-8-7-9-12-20)27(39)32-19(5)26(38)31-16-23(37)36-14-10-13-22(36)28(40)35-25/h7-9,11-12,17-19,21-22,24-25H,6,10,13-16H2,1-5H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)
• InChI Key: PAPASISLWQPNNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄N₆O₆
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.33223314 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• NSC626092
• Cyclo(L-Ala-Gly-L-Pro-L-Ile-L-Val-L-Phe)
• CHEMBL1979266
• NSC-626092
• NCI60_008241
• 9-benzyl-12-isopropyl-6-methyl-15-sec-butyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• 9-Benzyl-3-sec-butyl-6-isopropyl-12-methyltetradecahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecine-1,4,7,10,13,16-hexone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9271	92.71%
Caco-2	-	0.8386	83.86%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4740	47.40%
OATP2B1 inhibitior	-	0.7138	71.38%
OATP1B1 inhibitior	+	0.8753	87.53%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8923	89.23%
P-glycoprotein inhibitior	+	0.7480	74.80%
P-glycoprotein substrate	+	0.8520	85.20%
CYP3A4 substrate	+	0.6347	63.47%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	-	0.9192	91.92%
CYP2C9 inhibition	-	0.8294	82.94%
CYP2C19 inhibition	-	0.8006	80.06%
CYP2D6 inhibition	-	0.9012	90.12%
CYP1A2 inhibition	-	0.9428	94.28%
CYP2C8 inhibition	-	0.5966	59.66%
CYP inhibitory promiscuity	-	0.9672	96.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9530	95.30%
Skin irritation	-	0.7962	79.62%
Skin corrosion	-	0.9086	90.86%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7176	71.76%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5604	56.04%
skin sensitisation	-	0.9055	90.55%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7656	76.56%
Acute Oral Toxicity (c)	III	0.6701	67.01%
Estrogen receptor binding	+	0.6635	66.35%
Androgen receptor binding	+	0.5818	58.18%
Thyroid receptor binding	+	0.5338	53.38%
Glucocorticoid receptor binding	+	0.6928	69.28%
Aromatase binding	+	0.5779	57.79%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.8427	84.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7844	78.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.34%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.10%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.85%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.52%	90.08%
CHEMBL333	P08253	Matrix metalloproteinase-2	92.14%	96.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.60%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.64%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.39%	99.18%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.39%	92.67%
CHEMBL1902	P62942	FK506-binding protein 1A	88.20%	97.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.56%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.53%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.27%	82.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.01%	97.14%
CHEMBL228	P31645	Serotonin transporter	84.75%	95.51%
CHEMBL4071	P08311	Cathepsin G	84.74%	94.64%
CHEMBL4616	Q92847	Ghrelin receptor	84.13%	92.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.66%	97.25%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	83.14%	99.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.78%	93.00%
CHEMBL3202	P48147	Prolyl endopeptidase	82.02%	90.65%

Plants that contains it

• Rotheca myricoides

Cross-Links

• PubChem: 362348
• LOTUS: LTS0141279
• wikiData: Q105372035