Pouogenin A

Details

• Internal ID: a0b6b21a-ad83-4281-8293-c4a1e52b4e48
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,2S,4S)-2-[(3E,6R,7E,9S)-6,9-dihydroxy-3,8-dimethyl-10-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dienyl]-4-hydroxy-1,3,3-trimethylcyclohexyl] acetate
• InChI: InChI=1S/C32H52O6/c1-20(11-14-27-31(7,8)29(37)16-17-32(27,9)38-23(4)33)10-13-24(34)18-22(3)26(35)19-25-21(2)12-15-28(36)30(25,5)6/h10,12,18,24-27,29,34-35,37H,11,13-17,19H2,1-9H3/b20-10+,22-18+/t24-,25-,26+,27+,29+,32+/m1/s1
• InChI Key: OWTUXEJSNHQPGD-UMZIEWCISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₆
• Molecular Weight: 532.80 g/mol
• Exact Mass: 532.37638937 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.84
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

• CHEBI:69153
• CHEMBL1927958
• Q27137492

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	-	0.7459	74.59%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9125	91.25%
OATP2B1 inhibitior	-	0.7171	71.71%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	-	0.2690	26.90%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8400	84.00%
P-glycoprotein inhibitior	+	0.7066	70.66%
P-glycoprotein substrate	+	0.5259	52.59%
CYP3A4 substrate	+	0.6934	69.34%
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	+	0.6443	64.43%
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	-	0.9211	92.11%
Skin irritation	-	0.5340	53.40%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6586	65.86%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5966	59.66%
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	-	0.6628	66.28%
Acute Oral Toxicity (c)	III	0.6701	67.01%
Estrogen receptor binding	+	0.6729	67.29%
Androgen receptor binding	+	0.5620	56.20%
Thyroid receptor binding	+	0.5205	52.05%
Glucocorticoid receptor binding	+	0.7585	75.85%
Aromatase binding	+	0.6645	66.45%
PPAR gamma	+	0.5778	57.78%
Honey bee toxicity	-	0.7410	74.10%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
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	96.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.01%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.84%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	88.74%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.70%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.99%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.40%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.59%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.34%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.80%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.32%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	81.32%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56649340
• LOTUS: LTS0266018
• wikiData: Q27137492