Peniginsengin B

Details

• Internal ID: 82424c7e-768f-4ac0-9935-511f4ef311dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 10-[(1R)-1-hydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
• SMILES (Canonical): CC1=CC(=O)C(CC1=O)(CC=C(C)CCC=C(C)CCC(=O)O)O
• SMILES (Isomeric): CC1=CC(=O)[C@](CC1=O)(CC=C(C)CCC=C(C)CCC(=O)O)O
• InChI: InChI=1S/C19H26O5/c1-13(7-8-18(22)23)5-4-6-14(2)9-10-19(24)12-16(20)15(3)11-17(19)21/h5,9,11,24H,4,6-8,10,12H2,1-3H3,(H,22,23)/t19-/m1/s1
• InChI Key: NUBNMOKMSXKSKF-LJQANCHMSA-N
• Popularity: 0 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): 91.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.13
• 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	+	0.9774	97.74%
Caco-2	+	0.6821	68.21%
Blood Brain Barrier	+	0.6554	65.54%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8317	83.17%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8992	89.92%
OATP1B3 inhibitior	+	0.9141	91.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6521	65.21%
BSEP inhibitior	+	0.7252	72.52%
P-glycoprotein inhibitior	-	0.6869	68.69%
P-glycoprotein substrate	-	0.8046	80.46%
CYP3A4 substrate	+	0.5147	51.47%
CYP2C9 substrate	-	0.7859	78.59%
CYP2D6 substrate	-	0.9080	90.80%
CYP3A4 inhibition	-	0.8389	83.89%
CYP2C9 inhibition	-	0.9288	92.88%
CYP2C19 inhibition	-	0.8929	89.29%
CYP2D6 inhibition	-	0.9383	93.83%
CYP1A2 inhibition	-	0.9469	94.69%
CYP2C8 inhibition	-	0.9097	90.97%
CYP inhibitory promiscuity	-	0.9871	98.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.6688	66.88%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.5641	56.41%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7180	71.80%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.6481	64.81%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4675	46.75%
Acute Oral Toxicity (c)	III	0.3879	38.79%
Estrogen receptor binding	-	0.5059	50.59%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6213	62.13%
Aromatase binding	+	0.5581	55.81%
PPAR gamma	+	0.6957	69.57%
Honey bee toxicity	-	0.9045	90.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.78%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.98%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.35%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.89%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.23%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590753
• LOTUS: LTS0158366
• wikiData: Q105185804