[21,22-Dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-(3,4,5-trihydroxyoxan-2-yl)oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl] acetate

Details

• Internal ID: 788dbfb8-6d85-4bdf-940b-db290c184fa8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-(3,4,5-trihydroxyoxan-2-yl)oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl] acetate
• InChI: InChI=1S/C37H58O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h17,19-30,39-43H,9-16H2,1-8H3
• InChI Key: CXMFZKKIWJFZLS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₁₁
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.39791266 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8059	80.59%
Caco-2	-	0.8552	85.52%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7464	74.64%
OATP2B1 inhibitior	-	0.8659	86.59%
OATP1B1 inhibitior	+	0.8180	81.80%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7791	77.91%
P-glycoprotein inhibitior	+	0.7650	76.50%
P-glycoprotein substrate	+	0.5518	55.18%
CYP3A4 substrate	+	0.7397	73.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8743	87.43%
CYP3A4 inhibition	-	0.8545	85.45%
CYP2C9 inhibition	-	0.7963	79.63%
CYP2C19 inhibition	-	0.8638	86.38%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.8662	86.62%
CYP2C8 inhibition	+	0.7463	74.63%
CYP inhibitory promiscuity	-	0.9663	96.63%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6383	63.83%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9164	91.64%
Skin irritation	-	0.6519	65.19%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4199	41.99%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6966	69.66%
skin sensitisation	-	0.8895	88.95%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6251	62.51%
Acute Oral Toxicity (c)	I	0.4074	40.74%
Estrogen receptor binding	+	0.5300	53.00%
Androgen receptor binding	+	0.7480	74.80%
Thyroid receptor binding	-	0.5867	58.67%
Glucocorticoid receptor binding	+	0.6661	66.61%
Aromatase binding	+	0.6886	68.86%
PPAR gamma	+	0.7132	71.32%
Honey bee toxicity	-	0.5939	59.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5945	59.45%
Fish aquatic toxicity	+	0.9378	93.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.87%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.48%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	91.43%	91.19%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.13%	95.71%
CHEMBL204	P00734	Thrombin	88.51%	96.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.14%	82.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.89%	92.86%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.74%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.22%	97.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.17%	97.14%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.94%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.49%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.36%	95.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.03%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.99%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.82%	89.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.77%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.65%	92.62%
CHEMBL5028	O14672	ADAM10	80.15%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.14%	95.89%

Plants that contains it

• Actaea racemosa

Cross-Links

• PubChem: 73800170
• LOTUS: LTS0237234
• wikiData: Q104971918