Dianthin G

Details

• Internal ID: b78030dc-5b23-4257-9bb8-3a03b20cce78
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (6S,9S,12S,15S,18S)-6-benzyl-12-[(1R)-1-hydroxyethyl]-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)CC(C)C)C(C)O
• SMILES (Isomeric): C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)CC(C)C)O
• InChI: InChI=1S/C32H48N6O7/c1-18(2)14-22-29(42)34-24(16-21-10-7-6-8-11-21)28(41)33-17-26(40)38-13-9-12-25(38)31(44)35-23(15-19(3)4)30(43)37-27(20(5)39)32(45)36-22/h6-8,10-11,18-20,22-25,27,39H,9,12-17H2,1-5H3,(H,33,41)(H,34,42)(H,35,44)(H,36,45)(H,37,43)/t20-,22+,23+,24+,25+,27+/m1/s1
• InChI Key: ADZVRSJEKODECI-BJZXBKFHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈N₆O₇
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.35844789 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): -0.24
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

• CHEMBL1957465
• CHEBI:188874
• Cyclo(glycyl-L-prolyl-L-leucyl-L-threonyl-L-leucyl-L-phenylalanyl)
• (6S,9S,12S,15S,18S)-6-benzyl-12-[(1R)-1-hydroxyethyl]-9,15-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7049	70.49%
Caco-2	-	0.8706	87.06%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6741	67.41%
OATP2B1 inhibitior	-	0.7143	71.43%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7131	71.31%
P-glycoprotein inhibitior	+	0.7187	71.87%
P-glycoprotein substrate	+	0.8395	83.95%
CYP3A4 substrate	+	0.6252	62.52%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7605	76.05%
CYP3A4 inhibition	-	0.9648	96.48%
CYP2C9 inhibition	-	0.9378	93.78%
CYP2C19 inhibition	-	0.9022	90.22%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.9611	96.11%
CYP2C8 inhibition	-	0.7015	70.15%
CYP inhibitory promiscuity	-	0.9787	97.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6556	65.56%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9448	94.48%
Skin irritation	-	0.7816	78.16%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5332	53.32%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.8957	89.57%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7278	72.78%
Acute Oral Toxicity (c)	III	0.5961	59.61%
Estrogen receptor binding	+	0.7353	73.53%
Androgen receptor binding	+	0.6011	60.11%
Thyroid receptor binding	+	0.5358	53.58%
Glucocorticoid receptor binding	+	0.7059	70.59%
Aromatase binding	+	0.5915	59.15%
PPAR gamma	+	0.7324	73.24%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5270	52.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.86%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.49%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	90.53%	92.97%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.48%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.70%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.54%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.80%	90.93%
CHEMBL221	P23219	Cyclooxygenase-1	88.49%	90.17%
CHEMBL1902	P62942	FK506-binding protein 1A	87.12%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.06%	94.45%
CHEMBL228	P31645	Serotonin transporter	86.85%	95.51%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.18%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.64%	97.14%
CHEMBL4071	P08311	Cathepsin G	85.58%	94.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.90%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.79%	82.38%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.90%	99.18%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.15%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.12%	86.33%
CHEMBL4447	Q9Y337	Kallikrein 5	81.57%	87.50%

Plants that contains it

• Dianthus superbus

Cross-Links

• PubChem: 57328762
• NPASS: NPC46427
• LOTUS: LTS0143468
• wikiData: Q104909910