Pouogenin C

Details

• Internal ID: 5ec14394-66d9-4701-830c-411496b411fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-acetyloxy-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-2-yl] acetate
• InChI: InChI=1S/C34H54O7/c1-21(12-15-29-33(8,9)31(39)17-18-34(29,10)41-25(5)36)11-14-26(37)19-23(3)28(40-24(4)35)20-27-22(2)13-16-30(38)32(27,6)7/h11,13,19,26-29,31,37,39H,12,14-18,20H2,1-10H3/b21-11+,23-19+/t26-,27-,28+,29+,31+,34+/m1/s1
• InChI Key: PTJLIXKRHKJPSE-FJZBMYBNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₄O₇
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.38695406 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.41
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• CHEBI:69155
• CHEMBL1927960
• Q27137494

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	-	0.7672	76.72%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9125	91.25%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.8702	87.02%
OATP1B3 inhibitior	-	0.2690	26.90%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9266	92.66%
P-glycoprotein inhibitior	+	0.7776	77.76%
P-glycoprotein substrate	+	0.5797	57.97%
CYP3A4 substrate	+	0.6954	69.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	-	0.7947	79.47%
CYP2C9 inhibition	-	0.8511	85.11%
CYP2C19 inhibition	-	0.8747	87.47%
CYP2D6 inhibition	-	0.9321	93.21%
CYP1A2 inhibition	-	0.9527	95.27%
CYP2C8 inhibition	+	0.6728	67.28%
CYP inhibitory promiscuity	-	0.8824	88.24%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9171	91.71%
Carcinogenicity (trinary)	Non-required	0.7269	72.69%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9273	92.73%
Skin irritation	-	0.5340	53.40%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5650	56.50%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5914	59.14%
skin sensitisation	-	0.5476	54.76%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7167	71.67%
Acute Oral Toxicity (c)	III	0.6701	67.01%
Estrogen receptor binding	+	0.6810	68.10%
Androgen receptor binding	+	0.5862	58.62%
Thyroid receptor binding	+	0.5814	58.14%
Glucocorticoid receptor binding	+	0.7896	78.96%
Aromatase binding	+	0.7029	70.29%
PPAR gamma	+	0.6032	60.32%
Honey bee toxicity	-	0.6973	69.73%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9975	99.75%

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	97.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.26%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.97%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.23%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	88.55%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.65%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.64%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.90%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.66%	99.23%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.28%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.15%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56649341
• LOTUS: LTS0163957
• wikiData: Q27137494