fatsicarpain E

Details

• Internal ID: 16f060f7-f9fc-4c61-ad39-f3f41af9d3a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,10R,12aS,13R,14aS)-10,13-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
• InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)16-20(31)23-27(5)10-9-22(32)26(3,4)21(27)8-11-29(23,28)7/h17-18,20-23,31-32H,8-16H2,1-7H3,(H,33,34)/t18-,20-,21+,22-,23-,27+,28-,29-,30+/m1/s1
• InChI Key: TZKAUVVTNXKRNY-GKNIEUGRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEBI:69220
• CHEMBL1823028
• DTXSID701247751
• Q27137559
• rel-(3R,11R)-3,11-dihydroxyolean-18-en-28-oic acid
• (3alpha,11alpha)-3,11-Dihydroxyolean-18-en-28-oic acid
• 1318005-66-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	-	0.5360	53.60%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8681	86.81%
OATP2B1 inhibitior	-	0.8638	86.38%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	-	0.2902	29.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	+	0.7331	73.31%
P-glycoprotein inhibitior	-	0.7687	76.87%
P-glycoprotein substrate	-	0.7966	79.66%
CYP3A4 substrate	+	0.6681	66.81%
CYP2C9 substrate	-	0.8404	84.04%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.8601	86.01%
CYP2C9 inhibition	-	0.9259	92.59%
CYP2C19 inhibition	-	0.9444	94.44%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9034	90.34%
CYP2C8 inhibition	-	0.6540	65.40%
CYP inhibitory promiscuity	-	0.9328	93.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6729	67.29%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9454	94.54%
Skin irritation	+	0.6556	65.56%
Skin corrosion	-	0.9634	96.34%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5874	58.74%
skin sensitisation	+	0.5237	52.37%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8247	82.47%
Acute Oral Toxicity (c)	III	0.8579	85.79%
Estrogen receptor binding	+	0.8189	81.89%
Androgen receptor binding	+	0.7662	76.62%
Thyroid receptor binding	+	0.6506	65.06%
Glucocorticoid receptor binding	+	0.7912	79.12%
Aromatase binding	+	0.6725	67.25%
PPAR gamma	+	0.5697	56.97%
Honey bee toxicity	-	0.8456	84.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9964	99.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.96%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.89%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.77%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	82.91%	95.00%
CHEMBL5028	O14672	ADAM10	82.21%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%

Plants that contains it

• Fatsia polycarpa

Cross-Links

• PubChem: 53493583
• LOTUS: LTS0168671
• wikiData: Q27137559