[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5-oxopentan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 4d920c84-14ae-4266-8f11-e156f70d0dbf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5-oxopentan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• InChI: InChI=1S/C29H46O3/c1-19(8-7-17-30)21-11-13-27(6)23-10-9-22-25(3,4)24(32-20(2)31)12-14-28(22)18-29(23,28)16-15-26(21,27)5/h17,19,21-24H,7-16,18H2,1-6H3/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
• InChI Key: YJLQMFGPTAIORM-LFUUKBCJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₃
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.34469533 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.97
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	-	0.6459	64.59%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7981	79.81%
OATP2B1 inhibitior	-	0.7138	71.38%
OATP1B1 inhibitior	+	0.7691	76.91%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9063	90.63%
P-glycoprotein inhibitior	-	0.4629	46.29%
P-glycoprotein substrate	-	0.6647	66.47%
CYP3A4 substrate	+	0.6681	66.81%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.8906	89.06%
CYP2C9 inhibition	-	0.6752	67.52%
CYP2C19 inhibition	-	0.7149	71.49%
CYP2D6 inhibition	-	0.9625	96.25%
CYP1A2 inhibition	-	0.9399	93.99%
CYP2C8 inhibition	-	0.7149	71.49%
CYP inhibitory promiscuity	-	0.8921	89.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6442	64.42%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9046	90.46%
Skin irritation	-	0.6228	62.28%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.7628	76.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.8186	81.86%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6858	68.58%
skin sensitisation	-	0.6564	65.64%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6153	61.53%
Acute Oral Toxicity (c)	III	0.7362	73.62%
Estrogen receptor binding	+	0.8465	84.65%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	+	0.5541	55.41%
Glucocorticoid receptor binding	+	0.8285	82.85%
Aromatase binding	+	0.8016	80.16%
PPAR gamma	+	0.6806	68.06%
Honey bee toxicity	-	0.7079	70.79%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9955	99.55%

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	97.22%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.71%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.87%	98.75%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.13%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.97%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.95%	93.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.75%	89.50%
CHEMBL3837	P07711	Cathepsin L	85.61%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.52%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.49%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.40%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.68%	82.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.27%	92.62%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.05%	94.78%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.63%	99.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.04%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.00%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.66%	94.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.54%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.16%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.90%	94.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.59%	95.58%

Plants that contains it

• Artemisia lagocephala

Cross-Links

• PubChem: 59223480
• LOTUS: LTS0102367
• wikiData: Q105349332