Peniginsengin A

Details

• Internal ID: 5be24853-fa6a-4bd3-b54a-370672ceedd8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
• InChI: InChI=1S/C19H26O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,17-18,23H,4,6-8,10H2,1-3H3,(H,21,22)/t17-,18-,19+/m1/s1
• InChI Key: HBBPSZMHZYLCEF-QRVBRYPASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9320	93.20%
Caco-2	-	0.5368	53.68%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6670	66.70%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.9154	91.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	-	0.6456	64.56%
P-glycoprotein inhibitior	-	0.7241	72.41%
P-glycoprotein substrate	-	0.7620	76.20%
CYP3A4 substrate	+	0.5724	57.24%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	-	0.5591	55.91%
CYP2C9 inhibition	-	0.7855	78.55%
CYP2C19 inhibition	-	0.7182	71.82%
CYP2D6 inhibition	-	0.9406	94.06%
CYP1A2 inhibition	-	0.7721	77.21%
CYP2C8 inhibition	-	0.8163	81.63%
CYP inhibitory promiscuity	-	0.9774	97.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9515	95.15%
Carcinogenicity (trinary)	Non-required	0.6415	64.15%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9438	94.38%
Skin irritation	+	0.5163	51.63%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3822	38.22%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7688	76.88%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6250	62.50%
Acute Oral Toxicity (c)	III	0.3948	39.48%
Estrogen receptor binding	-	0.5958	59.58%
Androgen receptor binding	-	0.5291	52.91%
Thyroid receptor binding	+	0.5631	56.31%
Glucocorticoid receptor binding	+	0.7596	75.96%
Aromatase binding	+	0.5837	58.37%
PPAR gamma	+	0.5869	58.69%
Honey bee toxicity	-	0.8577	85.77%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9783	97.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.62%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.40%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.37%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.68%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.70%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.71%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.44%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.39%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587725
• LOTUS: LTS0264011
• wikiData: Q77572682