[(1'S,2'Z,4'R,5S,8'R,9'R,11'S,12'S)-1',12'-dihydroxy-2',11'-dimethyl-6'-oxospiro[3,4-dihydropyrazole-5,7'-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-ene]-9'-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 16f7798b-7f12-4184-84f9-46f5be68d171
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: [(1'S,2'Z,4'R,5S,8'R,9'R,11'S,12'S)-1',12'-dihydroxy-2',11'-dimethyl-6'-oxospiro[3,4-dihydropyrazole-5,7'-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-ene]-9'-yl] (2R)-2-methylbutanoate
• InChI: InChI=1S/C21H30N2O7/c1-5-11(2)17(25)28-14-9-19(4)15(24)10-21(27,30-19)12(3)8-13-16(14)20(18(26)29-13)6-7-22-23-20/h8,11,13-16,24,27H,5-7,9-10H2,1-4H3/b12-8-/t11-,13-,14-,15+,16+,19+,20+,21+/m1/s1
• InChI Key: UTMVPZQDLOIOLH-DTVLECLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀N₂O₇
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.20530130 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9039	90.39%
Caco-2	-	0.6157	61.57%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5906	59.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8737	87.37%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6130	61.30%
P-glycoprotein inhibitior	-	0.5613	56.13%
P-glycoprotein substrate	+	0.5719	57.19%
CYP3A4 substrate	+	0.6920	69.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8753	87.53%
CYP3A4 inhibition	-	0.9386	93.86%
CYP2C9 inhibition	-	0.7955	79.55%
CYP2C19 inhibition	-	0.7914	79.14%
CYP2D6 inhibition	-	0.9049	90.49%
CYP1A2 inhibition	-	0.8124	81.24%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9120	91.20%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Danger	0.4266	42.66%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9596	95.96%
Skin irritation	-	0.7034	70.34%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7023	70.23%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8239	82.39%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7691	76.91%
Acute Oral Toxicity (c)	III	0.5628	56.28%
Estrogen receptor binding	+	0.8289	82.89%
Androgen receptor binding	+	0.6245	62.45%
Thyroid receptor binding	+	0.6307	63.07%
Glucocorticoid receptor binding	+	0.7920	79.20%
Aromatase binding	+	0.6652	66.52%
PPAR gamma	-	0.4926	49.26%
Honey bee toxicity	-	0.7917	79.17%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9276	92.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.42%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.43%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	91.72%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.61%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.15%	98.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.18%	96.37%
CHEMBL2996	Q05655	Protein kinase C delta	86.61%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	86.51%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.05%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.31%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.23%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.13%	96.90%
CHEMBL4302	P08183	P-glycoprotein 1	81.28%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.61%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.59%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.23%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.21%	92.62%

Plants that contains it

• Helianthus heterophyllus

Cross-Links

• PubChem: 162870805
• LOTUS: LTS0133572
• wikiData: Q105278893