[(1R,2R,10R,11S,12R,16R,19S,20R)-4,10,13,19-tetramethyl-3,7,17-trioxo-16-propan-2-yl-6-propan-2-ylidene-20-pentacyclo[10.7.1.01,14.02,11.05,11]icosa-4,13-dienyl] acetate

Details

• Internal ID: 579cf67a-9266-47bc-b7c0-74fec3bc899e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(1R,2R,10R,11S,12R,16R,19S,20R)-4,10,13,19-tetramethyl-3,7,17-trioxo-16-propan-2-yl-6-propan-2-ylidene-20-pentacyclo[10.7.1.01,14.02,11.05,11]icosa-4,13-dienyl] acetate
• InChI: InChI=1S/C32H42O5/c1-14(2)21-13-22-18(7)27-30(37-20(9)33)31(22,17(6)12-24(21)35)29-28(36)19(8)26-25(15(3)4)23(34)11-10-16(5)32(26,27)29/h14,16-17,21,27,29-30H,10-13H2,1-9H3/t16-,17+,21-,27+,29+,30-,31+,32+/m1/s1
• InChI Key: ICOGAJPSDXHOSV-VZDDBMCJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₅
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.30322444 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.97
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	-	0.5420	54.20%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8105	81.05%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.8792	87.92%
OATP1B3 inhibitior	+	0.8797	87.97%
MATE1 inhibitior	+	0.6800	68.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7261	72.61%
P-glycoprotein inhibitior	+	0.7646	76.46%
P-glycoprotein substrate	+	0.5372	53.72%
CYP3A4 substrate	+	0.6636	66.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9020	90.20%
CYP3A4 inhibition	-	0.8622	86.22%
CYP2C9 inhibition	-	0.7341	73.41%
CYP2C19 inhibition	-	0.8546	85.46%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.8339	83.39%
CYP2C8 inhibition	-	0.6367	63.67%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6115	61.15%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8075	80.75%
Skin irritation	+	0.5947	59.47%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5292	52.92%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5701	57.01%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4639	46.39%
Acute Oral Toxicity (c)	III	0.7405	74.05%
Estrogen receptor binding	+	0.7877	78.77%
Androgen receptor binding	+	0.7149	71.49%
Thyroid receptor binding	+	0.5522	55.22%
Glucocorticoid receptor binding	+	0.8139	81.39%
Aromatase binding	+	0.5769	57.69%
PPAR gamma	+	0.7244	72.44%
Honey bee toxicity	-	0.7266	72.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.04%	98.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	97.40%	97.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.32%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.95%	96.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.22%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.04%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.82%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.15%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.86%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	89.13%	91.19%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.53%	92.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.03%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.20%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.82%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.25%	93.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.68%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.66%	89.00%
CHEMBL5028	O14672	ADAM10	82.03%	97.50%
CHEMBL2535	P11166	Glucose transporter	81.90%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.56%	85.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.51%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.03%	93.56%

Plants that contains it

• Xylopia vielana

Cross-Links

• PubChem: 163104384
• LOTUS: LTS0156292
• wikiData: Q105111097