[2-[(21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]-3,5-dihydroxyoxan-4-yl] acetate

Details

• Internal ID: 8627f5d9-2731-4b69-8c0b-fdb1cb5acd3d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [2-[(21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]-3,5-dihydroxyoxan-4-yl] acetate
• InChI: InChI=1S/C37H58O10/c1-18-25-21(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-26(40)27(44-19(2)38)20(39)16-43-29/h18,20-30,39-42H,9-17H2,1-8H3
• InChI Key: MVIAJPFXHIHAHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₀
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.40299804 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7641	76.41%
Caco-2	-	0.8557	85.57%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7133	71.33%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8282	82.82%
OATP1B3 inhibitior	+	0.9588	95.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7993	79.93%
P-glycoprotein inhibitior	+	0.7638	76.38%
P-glycoprotein substrate	+	0.5756	57.56%
CYP3A4 substrate	+	0.7378	73.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8820	88.20%
CYP2C9 inhibition	-	0.8368	83.68%
CYP2C19 inhibition	-	0.8689	86.89%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8616	86.16%
CYP2C8 inhibition	+	0.6785	67.85%
CYP inhibitory promiscuity	-	0.9620	96.20%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9149	91.49%
Skin irritation	-	0.6444	64.44%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4267	42.67%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5652	56.52%
Acute Oral Toxicity (c)	I	0.4005	40.05%
Estrogen receptor binding	-	0.4916	49.16%
Androgen receptor binding	+	0.7556	75.56%
Thyroid receptor binding	-	0.5659	56.59%
Glucocorticoid receptor binding	+	0.6451	64.51%
Aromatase binding	+	0.6831	68.31%
PPAR gamma	+	0.6559	65.59%
Honey bee toxicity	-	0.5915	59.15%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5845	58.45%
Fish aquatic toxicity	+	0.9274	92.74%

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	96.64%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.47%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.35%	97.25%
CHEMBL204	P00734	Thrombin	92.87%	96.01%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.68%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.80%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.33%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.42%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.51%	82.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.91%	96.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.95%	97.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.43%	97.14%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.41%	83.57%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.08%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.01%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.87%	92.86%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.50%	94.78%
CHEMBL5255	O00206	Toll-like receptor 4	84.39%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.05%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.56%	95.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.38%	97.31%
CHEMBL259	P32245	Melanocortin receptor 4	82.00%	95.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.69%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.32%	95.56%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.93%	98.99%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.71%	92.88%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.33%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.01%	92.62%

Plants that contains it

• Actaea vaginata

Cross-Links

• PubChem: 162900971
• LOTUS: LTS0268855
• wikiData: Q105173042