Pinyunin A

Details

• Internal ID: b6071eb5-e77c-4a6c-9433-0d325fd16b29
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (2S,6R,7R,10S,11R,14S)-2,6,13,13-tetramethyl-15-oxo-12-oxatetracyclo[8.6.0.02,7.011,14]hexadec-1(16)-ene-6-carboxylic acid
• SMILES (Canonical): CC1(C2C(O1)C3CCC4C(C3=CC2=O)(CCCC4(C)C(=O)O)C)C
• SMILES (Isomeric): C[C@]12CCC[C@@]([C@@H]1CC[C@H]3C2=CC(=O)[C@H]4[C@@H]3OC4(C)C)(C)C(=O)O
• InChI: InChI=1S/C20H28O4/c1-18(2)15-13(21)10-12-11(16(15)24-18)6-7-14-19(12,3)8-5-9-20(14,4)17(22)23/h10-11,14-16H,5-9H2,1-4H3,(H,22,23)/t11-,14+,15-,16+,19+,20+/m0/s1
• InChI Key: YFIMZFUNDQKHAY-LKPZTHKRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.7745	77.45%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7719	77.19%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.8068	80.68%
OATP1B3 inhibitior	-	0.2530	25.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6179	61.79%
BSEP inhibitior	-	0.7861	78.61%
P-glycoprotein inhibitior	-	0.7093	70.93%
P-glycoprotein substrate	-	0.8452	84.52%
CYP3A4 substrate	+	0.5951	59.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9071	90.71%
CYP3A4 inhibition	-	0.8072	80.72%
CYP2C9 inhibition	-	0.6587	65.87%
CYP2C19 inhibition	-	0.7467	74.67%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.6525	65.25%
CYP2C8 inhibition	+	0.4475	44.75%
CYP inhibitory promiscuity	-	0.9467	94.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5616	56.16%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.9588	95.88%
Skin irritation	-	0.5595	55.95%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7086	70.86%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.6430	64.30%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6215	62.15%
Acute Oral Toxicity (c)	III	0.6103	61.03%
Estrogen receptor binding	+	0.6549	65.49%
Androgen receptor binding	+	0.6728	67.28%
Thyroid receptor binding	+	0.5990	59.90%
Glucocorticoid receptor binding	+	0.6601	66.01%
Aromatase binding	-	0.6038	60.38%
PPAR gamma	+	0.5774	57.74%
Honey bee toxicity	-	0.9364	93.64%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9967	99.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.06%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.91%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.32%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.47%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.99%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.20%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.18%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.15%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

• Asparagus racemosus
• Brucea antidysenterica
• Phagnalon bicolor
• Pinus yunnanensis
• Squamopappus skutchii

Cross-Links

• PubChem: 46895238
• NPASS: NPC101849
• LOTUS: LTS0016736
• wikiData: Q105347605