Peniginsengin C

Details

• Internal ID: 17e93fc7-af9c-48b2-904d-afb0031f668e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 10-[(1R,5R,6S)-5,6-dihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
• InChI: InChI=1S/C19H28O5/c1-12(5-4-6-13(2)8-10-17(21)22)7-9-15-16(20)11-14(3)18(23)19(15)24/h6-7,11,15,18-19,23-24H,4-5,8-10H2,1-3H3,(H,21,22)/t15-,18+,19-/m0/s1
• InChI Key: OVXHRXJLYVVSDE-IPELMVKDSA-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): 94.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.78
• 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	+	0.9184	91.84%
Caco-2	+	0.5625	56.25%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8489	84.89%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8904	89.04%
OATP1B3 inhibitior	+	0.9081	90.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6446	64.46%
P-glycoprotein inhibitior	-	0.7607	76.07%
P-glycoprotein substrate	-	0.8040	80.40%
CYP3A4 substrate	+	0.5269	52.69%
CYP2C9 substrate	-	0.5712	57.12%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.6891	68.91%
CYP2C9 inhibition	-	0.9104	91.04%
CYP2C19 inhibition	-	0.7581	75.81%
CYP2D6 inhibition	-	0.8656	86.56%
CYP1A2 inhibition	-	0.9043	90.43%
CYP2C8 inhibition	-	0.9084	90.84%
CYP inhibitory promiscuity	-	0.9855	98.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7168	71.68%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9596	95.96%
Skin irritation	-	0.5641	56.41%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7154	71.54%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5092	50.92%
skin sensitisation	-	0.7547	75.47%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7297	72.97%
Acute Oral Toxicity (c)	III	0.4672	46.72%
Estrogen receptor binding	-	0.5770	57.70%
Androgen receptor binding	-	0.5958	59.58%
Thyroid receptor binding	+	0.5329	53.29%
Glucocorticoid receptor binding	+	0.5943	59.43%
Aromatase binding	-	0.6178	61.78%
PPAR gamma	+	0.6121	61.21%
Honey bee toxicity	-	0.8824	88.24%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9900	99.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.25%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.34%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.23%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.42%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.76%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	83.55%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.44%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.33%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.90%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.80%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590754
• LOTUS: LTS0198800
• wikiData: Q105201572