[4,5,7,9-Tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl] benzoate

Details

• Internal ID: 17d57c92-e579-4f88-8dce-37a9469ea1fa
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [4,5,7,9-tetrahydroxy-4-(hydroxymethyl)-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-2-yl] benzoate
• InChI: InChI=1S/C27H34O9/c1-14-10-11-25-18(14)27(34,22(32)36-23(25,2)3)24(4)16(29)12-17(30)26(33,13-28)19(24)20(25)35-21(31)15-8-6-5-7-9-15/h5-9,16-17,19-20,28-30,33-34H,10-13H2,1-4H3
• InChI Key: ZRNIFDIEKWXFMO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₉
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.22028266 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8997	89.97%
Caco-2	-	0.7279	72.79%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8266	82.66%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.8418	84.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6350	63.50%
BSEP inhibitior	-	0.6337	63.37%
P-glycoprotein inhibitior	-	0.4825	48.25%
P-glycoprotein substrate	-	0.5967	59.67%
CYP3A4 substrate	+	0.6784	67.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8437	84.37%
CYP3A4 inhibition	-	0.5170	51.70%
CYP2C9 inhibition	-	0.7103	71.03%
CYP2C19 inhibition	-	0.8605	86.05%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	-	0.7167	71.67%
CYP2C8 inhibition	+	0.7186	71.86%
CYP inhibitory promiscuity	-	0.8438	84.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6550	65.50%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9182	91.82%
Skin irritation	-	0.5470	54.70%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8310	83.10%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5233	52.33%
skin sensitisation	-	0.8982	89.82%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5874	58.74%
Acute Oral Toxicity (c)	III	0.6724	67.24%
Estrogen receptor binding	+	0.7621	76.21%
Androgen receptor binding	+	0.7562	75.62%
Thyroid receptor binding	+	0.5771	57.71%
Glucocorticoid receptor binding	+	0.6406	64.06%
Aromatase binding	+	0.6980	69.80%
PPAR gamma	-	0.5415	54.15%
Honey bee toxicity	-	0.8409	84.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9808	98.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.35%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.38%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	93.34%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.20%	99.23%
CHEMBL5028	O14672	ADAM10	87.28%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.32%	91.07%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.49%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.89%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%

Plants that contains it

• Taxus sumatrana

Cross-Links

• PubChem: 73323574
• LOTUS: LTS0235359
• wikiData: Q105382092