Dimethyl 16-hydroxy-17-(hydroxymethyl)-1,2,14,17-tetramethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylate

Details

• Internal ID: 33849ca4-7101-4095-915d-f53b92d0ed85
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: dimethyl 16-hydroxy-17-(hydroxymethyl)-1,2,14,17-tetramethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylate
• InChI: InChI=1S/C32H50O6/c1-18(2)19-11-14-32(27(36)38-8)16-15-29(4)20(23(19)32)9-10-22-30(29,5)13-12-21-28(3,17-33)25(34)24(26(35)37-7)31(21,22)6/h19-25,33-34H,1,9-17H2,2-8H3
• InChI Key: ITVDHBPMGDRDIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₆
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.36073931 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9627	96.27%
Caco-2	-	0.6928	69.28%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7761	77.61%
OATP2B1 inhibitior	-	0.5703	57.03%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	+	0.7888	78.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6010	60.10%
BSEP inhibitior	+	0.7699	76.99%
P-glycoprotein inhibitior	-	0.4627	46.27%
P-glycoprotein substrate	+	0.5150	51.50%
CYP3A4 substrate	+	0.6869	68.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.8292	82.92%
CYP2C9 inhibition	-	0.7007	70.07%
CYP2C19 inhibition	-	0.8361	83.61%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.7364	73.64%
CYP2C8 inhibition	+	0.5954	59.54%
CYP inhibitory promiscuity	-	0.7703	77.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7285	72.85%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.5653	56.53%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.5964	59.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3603	36.03%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.7296	72.96%
skin sensitisation	-	0.8939	89.39%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5164	51.64%
Acute Oral Toxicity (c)	III	0.4833	48.33%
Estrogen receptor binding	+	0.6575	65.75%
Androgen receptor binding	+	0.7796	77.96%
Thyroid receptor binding	+	0.5321	53.21%
Glucocorticoid receptor binding	+	0.7089	70.89%
Aromatase binding	+	0.7370	73.70%
PPAR gamma	+	0.5638	56.38%
Honey bee toxicity	-	0.6082	60.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.16%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.31%	94.45%
CHEMBL233	P35372	Mu opioid receptor	91.11%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.08%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.88%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.03%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.73%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.70%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.94%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.92%	91.24%
CHEMBL4072	P07858	Cathepsin B	83.45%	93.67%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.45%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.15%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.06%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.22%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.21%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.82%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	81.70%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.58%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.56%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.31%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%

Plants that contains it

• Frangula granulosa

Cross-Links

• PubChem: 162984448
• LOTUS: LTS0231125
• wikiData: Q105120321