[9,14-Diacetyloxy-15-(4-acetyloxy-5,6-dihydroxy-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: 36a65cbb-8049-4932-ab3f-4191c58bdacd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [9,14-diacetyloxy-15-(4-acetyloxy-5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• InChI: InChI=1S/C38H60O10/c1-20(16-26(46-22(3)40)32(43)34(8,9)44)30-27(47-23(4)41)18-36(11)28-17-25(45-21(2)39)31-33(6,7)29(48-24(5)42)12-13-38(31)19-37(28,38)15-14-35(30,36)10/h20,25-32,43-44H,12-19H2,1-11H3
• InChI Key: INVKKQHVQYJZSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₀
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.41864811 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.53
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9476	94.76%
Caco-2	-	0.8384	83.84%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8415	84.15%
OATP2B1 inhibitior	-	0.7207	72.07%
OATP1B1 inhibitior	+	0.8356	83.56%
OATP1B3 inhibitior	+	0.8462	84.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8384	83.84%
P-glycoprotein inhibitior	+	0.7714	77.14%
P-glycoprotein substrate	+	0.5867	58.67%
CYP3A4 substrate	+	0.7071	70.71%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.7658	76.58%
CYP2C9 inhibition	-	0.6795	67.95%
CYP2C19 inhibition	-	0.7192	71.92%
CYP2D6 inhibition	-	0.9661	96.61%
CYP1A2 inhibition	-	0.6795	67.95%
CYP2C8 inhibition	+	0.5684	56.84%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7007	70.07%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9097	90.97%
Skin irritation	-	0.5566	55.66%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6815	68.15%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6149	61.49%
skin sensitisation	-	0.8520	85.20%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6902	69.02%
Acute Oral Toxicity (c)	III	0.3889	38.89%
Estrogen receptor binding	+	0.6664	66.64%
Androgen receptor binding	+	0.7289	72.89%
Thyroid receptor binding	-	0.5360	53.60%
Glucocorticoid receptor binding	+	0.7247	72.47%
Aromatase binding	+	0.7154	71.54%
PPAR gamma	+	0.7017	70.17%
Honey bee toxicity	-	0.6060	60.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	99.12%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.54%	96.09%
CHEMBL240	Q12809	HERG	96.75%	89.76%
CHEMBL3837	P07711	Cathepsin L	95.39%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.26%	91.11%
CHEMBL284	P27487	Dipeptidyl peptidase IV	94.90%	95.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.78%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.59%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.49%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.24%	96.95%
CHEMBL268	P43235	Cathepsin K	91.09%	96.85%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.76%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.98%	89.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.42%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.04%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.94%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.60%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	87.24%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	87.13%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	86.40%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.68%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.44%	97.14%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	84.24%	99.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.74%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.71%	82.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.66%	96.47%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.37%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.81%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.74%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.57%	95.89%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.23%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.21%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.10%	97.28%
CHEMBL259	P32245	Melanocortin receptor 4	81.97%	95.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.93%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	81.86%	98.03%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.72%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.37%	82.69%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.14%	90.93%

Plants that contains it

• Astragalus orbiculatus

Cross-Links

• PubChem: 162970580
• LOTUS: LTS0020816
• wikiData: Q105116451