CID 15834665

Details

• Internal ID: eb16b881-8a3f-4fa2-8210-61b0cd28adfd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• InChI: InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,14,16,21,23H,4-11H2,1-3H3/t12-,14-,16+,17-,18+,19-,20-/m1/s1
• InChI Key: LNJKRACBMVNDDY-YJDWCWRUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₆
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.20423867 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8950	89.50%
Caco-2	+	0.6508	65.08%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8207	82.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8426	84.26%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5102	51.02%
BSEP inhibitior	-	0.6019	60.19%
P-glycoprotein inhibitior	-	0.7168	71.68%
P-glycoprotein substrate	-	0.6628	66.28%
CYP3A4 substrate	+	0.6060	60.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8448	84.48%
CYP3A4 inhibition	-	0.7613	76.13%
CYP2C9 inhibition	-	0.9031	90.31%
CYP2C19 inhibition	-	0.8963	89.63%
CYP2D6 inhibition	-	0.9725	97.25%
CYP1A2 inhibition	-	0.9194	91.94%
CYP2C8 inhibition	-	0.6970	69.70%
CYP inhibitory promiscuity	-	0.9574	95.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4605	46.05%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.6094	60.94%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5715	57.15%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5308	53.08%
skin sensitisation	-	0.9558	95.58%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4683	46.83%
Estrogen receptor binding	+	0.8516	85.16%
Androgen receptor binding	+	0.6555	65.55%
Thyroid receptor binding	+	0.5992	59.92%
Glucocorticoid receptor binding	+	0.7173	71.73%
Aromatase binding	+	0.7803	78.03%
PPAR gamma	-	0.5733	57.33%
Honey bee toxicity	-	0.8232	82.32%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9436	94.36%

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	95.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.66%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.27%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.56%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.58%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.60%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.87%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.59%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.80%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.67%	97.50%

Plants that contains it

• Leonurus persicus

Cross-Links

• PubChem: 15834665
• NPASS: NPC151514
• LOTUS: LTS0056366
• wikiData: Q105154352