Piperenol C

Details

• Internal ID: a8e77426-0cfb-4498-9aa4-e5520c32032c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate
• InChI: InChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3
• InChI Key: DNKKICSBPVSNIP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₁₀
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.13694696 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• CHEBI:176135
• DTXSID201124601
• (3,4,5,6-tetraacetyloxycyclohexen-1-yl)methyl benzoate
• 174819-31-9
• 5-Cyclohexene-1,2,3,4-tetrol, 5-[(benzoyloxy)methyl]-, tetraacetate, [1R-(1alpha,2beta,3beta,4alpha)]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.5182	51.82%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8944	89.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8850	88.50%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8619	86.19%
P-glycoprotein inhibitior	+	0.8405	84.05%
P-glycoprotein substrate	-	0.8446	84.46%
CYP3A4 substrate	+	0.5164	51.64%
CYP2C9 substrate	-	0.7388	73.88%
CYP2D6 substrate	-	0.8788	87.88%
CYP3A4 inhibition	-	0.7020	70.20%
CYP2C9 inhibition	+	0.5782	57.82%
CYP2C19 inhibition	+	0.6472	64.72%
CYP2D6 inhibition	-	0.7974	79.74%
CYP1A2 inhibition	+	0.7192	71.92%
CYP2C8 inhibition	+	0.5597	55.97%
CYP inhibitory promiscuity	+	0.7790	77.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7022	70.22%
Carcinogenicity (trinary)	Non-required	0.6526	65.26%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.8270	82.70%
Skin irritation	-	0.8176	81.76%
Skin corrosion	-	0.9910	99.10%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4318	43.18%
Micronuclear	+	0.5633	56.33%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.4908	49.08%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5531	55.31%
Acute Oral Toxicity (c)	III	0.5310	53.10%
Estrogen receptor binding	+	0.7350	73.50%
Androgen receptor binding	-	0.5943	59.43%
Thyroid receptor binding	-	0.5798	57.98%
Glucocorticoid receptor binding	+	0.6325	63.25%
Aromatase binding	-	0.7146	71.46%
PPAR gamma	+	0.6299	62.99%
Honey bee toxicity	-	0.8166	81.66%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9928	99.28%

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	96.31%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.60%	94.62%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.65%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.15%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.32%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.75%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	81.76%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.58%	95.56%
CHEMBL5028	O14672	ADAM10	80.86%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131753163
• LOTUS: LTS0087871
• wikiData: Q104985601