CID 14543734

Details

• Internal ID: 53cd0e0c-692e-4929-808f-e31889882576
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• InChI: InChI=1S/C22H24O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-16H,3-4,7-8,10-11H2,1-2H3
• InChI Key: UALFLPWLEQXRGU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	-	0.6361	63.61%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8152	81.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8057	80.57%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4850	48.50%
P-glycoprotein inhibitior	+	0.5885	58.85%
P-glycoprotein substrate	-	0.6458	64.58%
CYP3A4 substrate	+	0.6401	64.01%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8364	83.64%
CYP3A4 inhibition	+	0.5210	52.10%
CYP2C9 inhibition	-	0.7202	72.02%
CYP2C19 inhibition	-	0.6685	66.85%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.8872	88.72%
CYP2C8 inhibition	+	0.5903	59.03%
CYP inhibitory promiscuity	-	0.7288	72.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5299	52.99%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9328	93.28%
Skin irritation	-	0.7620	76.20%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7865	78.65%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8818	88.18%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5400	54.00%
Acute Oral Toxicity (c)	III	0.4244	42.44%
Estrogen receptor binding	+	0.8643	86.43%
Androgen receptor binding	+	0.6990	69.90%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7680	76.80%
Aromatase binding	+	0.5879	58.79%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7750	77.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.77%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	89.01%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.07%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.09%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.30%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.22%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.11%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.04%	92.62%

Plants that contains it

• Teucrium pestalozzae
• Teucrium racemosum
• Teucrium trifidum

Cross-Links

• PubChem: 14543734
• LOTUS: LTS0036685
• wikiData: Q105268875