Peniginsengin D

Details

• Internal ID: aca16f44-a8df-4730-803b-530dd71a91ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 10-[(1S,2R,5R,6R)-2,5-dihydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
• InChI: InChI=1S/C19H28O5/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/h5,9,11,15,17-18,20,23H,4,6-8,10H2,1-3H3,(H,21,22)/t15-,17-,18-,19+/m1/s1
• InChI Key: AKBCBBUTZKOPGV-OWYHZJEWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₅
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.19367399 g/mol
• Topological Polar Surface Area (TPSA): 90.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9504	95.04%
Caco-2	-	0.5836	58.36%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6487	64.87%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8630	86.30%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6898	68.98%
P-glycoprotein inhibitior	-	0.8010	80.10%
P-glycoprotein substrate	-	0.7151	71.51%
CYP3A4 substrate	+	0.5525	55.25%
CYP2C9 substrate	+	0.5791	57.91%
CYP2D6 substrate	-	0.8364	83.64%
CYP3A4 inhibition	-	0.7066	70.66%
CYP2C9 inhibition	-	0.7743	77.43%
CYP2C19 inhibition	-	0.6516	65.16%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.7258	72.58%
CYP2C8 inhibition	-	0.7711	77.11%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9515	95.15%
Carcinogenicity (trinary)	Non-required	0.6329	63.29%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9658	96.58%
Skin irritation	+	0.5298	52.98%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4947	49.47%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5548	55.48%
skin sensitisation	-	0.7309	73.09%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6194	61.94%
Acute Oral Toxicity (c)	III	0.4253	42.53%
Estrogen receptor binding	+	0.5669	56.69%
Androgen receptor binding	-	0.6435	64.35%
Thyroid receptor binding	+	0.6452	64.52%
Glucocorticoid receptor binding	+	0.7608	76.08%
Aromatase binding	+	0.6450	64.50%
PPAR gamma	+	0.6615	66.15%
Honey bee toxicity	-	0.8520	85.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9687	96.87%

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	92.95%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.74%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.35%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.50%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.37%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.42%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590755
• LOTUS: LTS0275595
• wikiData: Q105095839