[5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-12-octanoyloxy-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate

Details

• Internal ID: dfe2d488-9214-4517-97a0-b2c565ce4a57
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-12-octanoyloxy-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
• InChI: InChI=1S/C35H46O8/c1-6-7-8-9-13-16-26(37)43-34-19-22(3)33-18-21(2)30(42-31(40)23-14-11-10-12-15-23)35(33,41)28(38)24(20-36)17-25(29(33)39)27(34)32(34,4)5/h10-12,14-15,17-18,22,25,27-28,30,36,38,41H,6-9,13,16,19-20H2,1-5H3
• InChI Key: SJTLTQOXTPVUHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₈
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.31926842 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	-	0.8040	80.40%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8325	83.25%
OATP2B1 inhibitior	-	0.7193	71.93%
OATP1B1 inhibitior	+	0.8268	82.68%
OATP1B3 inhibitior	+	0.8777	87.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	+	0.9883	98.83%
P-glycoprotein inhibitior	+	0.7963	79.63%
P-glycoprotein substrate	+	0.7811	78.11%
CYP3A4 substrate	+	0.6996	69.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.6306	63.06%
CYP2C9 inhibition	+	0.8262	82.62%
CYP2C19 inhibition	-	0.7747	77.47%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.7211	72.11%
CYP2C8 inhibition	+	0.7281	72.81%
CYP inhibitory promiscuity	-	0.7615	76.15%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6898	68.98%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9234	92.34%
Skin irritation	-	0.6321	63.21%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7199	71.99%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5656	56.56%
skin sensitisation	-	0.8534	85.34%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6844	68.44%
Acute Oral Toxicity (c)	III	0.4813	48.13%
Estrogen receptor binding	+	0.7834	78.34%
Androgen receptor binding	+	0.7503	75.03%
Thyroid receptor binding	+	0.5271	52.71%
Glucocorticoid receptor binding	+	0.7980	79.80%
Aromatase binding	+	0.6813	68.13%
PPAR gamma	+	0.6691	66.91%
Honey bee toxicity	-	0.8327	83.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6881	68.81%
Fish aquatic toxicity	+	0.9975	99.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2996	Q05655	Protein kinase C delta	99.53%	97.79%
CHEMBL2581	P07339	Cathepsin D	98.29%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.06%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	96.96%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.59%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.07%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.01%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.28%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	89.32%	91.49%
CHEMBL299	P17252	Protein kinase C alpha	89.26%	98.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.26%	82.69%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.96%	85.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.00%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.52%	92.50%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.70%	92.08%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.44%	94.08%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.54%	83.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.21%	100.00%
CHEMBL3045	P05771	Protein kinase C beta	82.20%	97.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.87%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.76%	93.56%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.44%	97.50%
CHEMBL5028	O14672	ADAM10	80.16%	97.50%
CHEMBL4072	P07858	Cathepsin B	80.05%	93.67%

Plants that contains it

• Euphorbia esula

Cross-Links

• PubChem: 74326964
• LOTUS: LTS0000357
• wikiData: Q105254547