CID 120699

Details

• Internal ID: 7510423a-6639-45b1-b1c9-dab52c5308fc
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3R,7R,11R,15R)-3,11-bis[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-7,15-dimethyl-1,9-dioxacyclohexadecane-2,10-dione
• SMILES (Canonical): CC1CCCC(C(=O)OCC(CCCC(C(=O)OC1)C2CN=C(N2)N)C)C3CN=C(N3)N
• SMILES (Isomeric): C[C@@H]1CCC[C@@H](C(=O)OC[C@@H](CCC[C@@H](C(=O)OC1)[C@@H]2CN=C(N2)N)C)[C@@H]3CN=C(N3)N
• InChI: InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/t13-,14-,15-,16-,17+,18+/m1/s1
• InChI Key: CGGAHJGHSHWGLE-WJQMWINMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈N₆O₄
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.29545371 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.50
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9538	95.38%
Caco-2	-	0.7565	75.65%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5231	52.31%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9278	92.78%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9242	92.42%
P-glycoprotein inhibitior	+	0.6037	60.37%
P-glycoprotein substrate	-	0.6513	65.13%
CYP3A4 substrate	-	0.5131	51.31%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8451	84.51%
CYP3A4 inhibition	-	0.9400	94.00%
CYP2C9 inhibition	-	0.8594	85.94%
CYP2C19 inhibition	-	0.8552	85.52%
CYP2D6 inhibition	-	0.8715	87.15%
CYP1A2 inhibition	-	0.7774	77.74%
CYP2C8 inhibition	-	0.9447	94.47%
CYP inhibitory promiscuity	-	0.9931	99.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6237	62.37%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.9357	93.57%
Skin irritation	-	0.7518	75.18%
Skin corrosion	-	0.9053	90.53%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4182	41.82%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8393	83.93%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5914	59.14%
Acute Oral Toxicity (c)	III	0.5917	59.17%
Estrogen receptor binding	-	0.4872	48.72%
Androgen receptor binding	+	0.7357	73.57%
Thyroid receptor binding	+	0.6090	60.90%
Glucocorticoid receptor binding	-	0.4788	47.88%
Aromatase binding	+	0.5871	58.71%
PPAR gamma	+	0.5437	54.37%
Honey bee toxicity	-	0.8041	80.41%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9057	90.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.62%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.28%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.95%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.66%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.54%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.37%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.17%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.05%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.48%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.06%	92.94%

Plants that contains it

• Chamaecrista absus var. absus

Cross-Links

• PubChem: 120699
• LOTUS: LTS0249245
• wikiData: Q27106135