Sarcotin O

Details

• Internal ID: 9c85197f-1410-46df-a558-dc890396efb0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 3-[(4E,6E,8S,11Z)-14,15-dihydroxy-4,8,12-trimethyl-16-oxoheptadeca-4,6,11-trienyl]-2-hydroxy-2H-furan-5-one
• InChI: InChI=1S/C24H36O6/c1-16(10-6-12-18(3)14-21(26)23(28)19(4)25)8-5-9-17(2)11-7-13-20-15-22(27)30-24(20)29/h5,8-9,12,15-16,21,23-24,26,28-29H,6-7,10-11,13-14H2,1-4H3/b8-5+,17-9+,18-12-/t16-,21?,23?,24?/m1/s1
• InChI Key: QWSRTOLIHWJYKS-MYSNFVLMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.25118886 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

• CHEMBL517885

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8847	88.47%
Caco-2	-	0.6477	64.77%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7132	71.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8290	82.90%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8576	85.76%
P-glycoprotein inhibitior	+	0.6430	64.30%
P-glycoprotein substrate	+	0.5919	59.19%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8874	88.74%
CYP3A4 inhibition	-	0.5882	58.82%
CYP2C9 inhibition	-	0.8398	83.98%
CYP2C19 inhibition	-	0.5560	55.60%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.7105	71.05%
CYP2C8 inhibition	-	0.7375	73.75%
CYP inhibitory promiscuity	-	0.9715	97.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6546	65.46%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9642	96.42%
Skin irritation	+	0.5082	50.82%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7875	78.75%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5727	57.27%
skin sensitisation	-	0.8775	87.75%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5759	57.59%
Acute Oral Toxicity (c)	III	0.3614	36.14%
Estrogen receptor binding	+	0.6470	64.70%
Androgen receptor binding	-	0.5728	57.28%
Thyroid receptor binding	+	0.5991	59.91%
Glucocorticoid receptor binding	+	0.7244	72.44%
Aromatase binding	-	0.5185	51.85%
PPAR gamma	+	0.5842	58.42%
Honey bee toxicity	-	0.8340	83.40%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9740	97.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.70%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.56%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.80%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.59%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.20%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.85%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	87.62%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.59%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.06%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.09%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.83%	96.00%
CHEMBL2514	O95665	Neurotensin receptor 2	80.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10477236
• LOTUS: LTS0220181
• wikiData: Q105229369