[15-(5-Acetyloxy-6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: d016c08f-31bf-479b-a288-a89a1786f673
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [15-(5-acetyloxy-6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES (Canonical): CC(CCC(C(C)(C)O)OC(=O)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C
• SMILES (Isomeric): CC(CCC(C(C)(C)O)OC(=O)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C34H56O5/c1-21(10-13-28(30(6,7)37)39-23(3)36)24-14-16-32(9)26-12-11-25-29(4,5)27(38-22(2)35)15-17-33(25)20-34(26,33)19-18-31(24,32)8/h21,24-28,37H,10-20H2,1-9H3
• InChI Key: GFYZJFMIMJHXNL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₆O₅
• Molecular Weight: 544.80 g/mol
• Exact Mass: 544.41277488 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 7.48
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	-	0.7513	75.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8594	85.94%
OATP2B1 inhibitior	-	0.5599	55.99%
OATP1B1 inhibitior	+	0.8379	83.79%
OATP1B3 inhibitior	+	0.8622	86.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6446	64.46%
P-glycoprotein inhibitior	+	0.7149	71.49%
P-glycoprotein substrate	-	0.6026	60.26%
CYP3A4 substrate	+	0.6904	69.04%
CYP2C9 substrate	+	0.5444	54.44%
CYP2D6 substrate	-	0.8544	85.44%
CYP3A4 inhibition	-	0.7230	72.30%
CYP2C9 inhibition	-	0.6931	69.31%
CYP2C19 inhibition	-	0.8014	80.14%
CYP2D6 inhibition	-	0.9653	96.53%
CYP1A2 inhibition	-	0.8104	81.04%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9327	93.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7168	71.68%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9151	91.51%
Skin irritation	-	0.5242	52.42%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.6865	68.65%
Human Ether-a-go-go-Related Gene inhibition	-	0.4017	40.17%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5392	53.92%
skin sensitisation	-	0.8213	82.13%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5508	55.08%
Acute Oral Toxicity (c)	III	0.6111	61.11%
Estrogen receptor binding	+	0.6286	62.86%
Androgen receptor binding	+	0.7482	74.82%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6808	68.08%
Aromatase binding	+	0.7362	73.62%
PPAR gamma	+	0.6498	64.98%
Honey bee toxicity	-	0.6395	63.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.69%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.95%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.77%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	88.75%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	87.70%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.60%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.27%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.19%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.83%	95.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.78%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.51%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.99%	97.29%
CHEMBL233	P35372	Mu opioid receptor	84.56%	97.93%
CHEMBL3837	P07711	Cathepsin L	84.30%	96.61%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.18%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.60%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.40%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.68%	82.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.37%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.32%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.85%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.69%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.58%	95.71%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.51%	94.78%
CHEMBL5028	O14672	ADAM10	81.40%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.00%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%
CHEMBL236	P41143	Delta opioid receptor	80.09%	99.35%
CHEMBL240	Q12809	HERG	80.06%	89.76%

Plants that contains it

• Euphorbia oxyphylla
• Juncus effusus

Cross-Links

• PubChem: 162905141
• LOTUS: LTS0073059
• wikiData: Q105007906