[3-[10,13-Dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-(3,3-dimethyloxiran-2-yl)butyl] acetate

Details

• Internal ID: 5a4d43ed-4647-4868-80fa-d1e363735bde
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [3-[10,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-1-(3,3-dimethyloxiran-2-yl)butyl] acetate
• SMILES (Canonical): CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3C(CC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C)O
• SMILES (Isomeric): CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3C(CC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)O)C)C)O
• InChI: InChI=1S/C37H58O11/c1-17(13-21(46-18(2)38)30-33(5,6)48-30)24-26(42)29(44)35(8)28-19(39)14-22-32(3,4)23(47-31-27(43)25(41)20(40)15-45-31)9-10-36(22)16-37(28,36)12-11-34(24,35)7/h17,19-25,27-31,39-41,43-44H,9-16H2,1-8H3
• InChI Key: RXFQHRCATQKWNA-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): 176.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6840	68.40%
Caco-2	-	0.8658	86.58%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7580	75.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8100	81.00%
OATP1B3 inhibitior	+	0.9189	91.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6269	62.69%
P-glycoprotein inhibitior	+	0.7678	76.78%
P-glycoprotein substrate	+	0.5827	58.27%
CYP3A4 substrate	+	0.7252	72.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.8201	82.01%
CYP2C9 inhibition	-	0.7558	75.58%
CYP2C19 inhibition	-	0.8686	86.86%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.8831	88.31%
CYP2C8 inhibition	+	0.6969	69.69%
CYP inhibitory promiscuity	-	0.9756	97.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7112	71.12%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9170	91.70%
Skin irritation	-	0.6548	65.48%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3632	36.32%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5660	56.60%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6278	62.78%
Acute Oral Toxicity (c)	I	0.4707	47.07%
Estrogen receptor binding	+	0.6798	67.98%
Androgen receptor binding	+	0.7488	74.88%
Thyroid receptor binding	-	0.5804	58.04%
Glucocorticoid receptor binding	+	0.6729	67.29%
Aromatase binding	+	0.6792	67.92%
PPAR gamma	+	0.6573	65.73%
Honey bee toxicity	-	0.6867	68.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9519	95.19%

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	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.14%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.65%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.91%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.86%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.39%	97.28%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.70%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	86.55%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	86.06%	94.75%
CHEMBL3837	P07711	Cathepsin L	85.60%	96.61%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.38%	89.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.17%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.93%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.84%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.30%	93.00%
CHEMBL240	Q12809	HERG	82.01%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.46%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.31%	89.34%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.98%	92.78%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.97%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.94%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.79%	82.69%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	80.68%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.54%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.53%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.36%	92.62%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 85084053
• LOTUS: LTS0043907
• wikiData: Q105246990