CID 101685532

Details

• Internal ID: 7b8cc567-360e-4af9-806b-b17ee8491834
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• InChI: InChI=1S/C20H30O5/c1-16(2)6-5-7-17(3)13(16)10-14(21)18(4,23)20(17)9-8-19(25-20)11-15(22)24-12-19/h13,23H,5-12H2,1-4H3/t13-,17-,18-,19+,20-/m0/s1
• InChI Key: ONWXEYIMXRNVDW-XCZAAACNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9675	96.75%
Caco-2	+	0.6971	69.71%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8741	87.41%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8773	87.73%
OATP1B3 inhibitior	+	0.8818	88.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5636	56.36%
BSEP inhibitior	-	0.6907	69.07%
P-glycoprotein inhibitior	-	0.7506	75.06%
P-glycoprotein substrate	-	0.8359	83.59%
CYP3A4 substrate	+	0.5985	59.85%
CYP2C9 substrate	-	0.8098	80.98%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.8486	84.86%
CYP2C9 inhibition	-	0.8154	81.54%
CYP2C19 inhibition	-	0.8779	87.79%
CYP2D6 inhibition	-	0.9718	97.18%
CYP1A2 inhibition	-	0.8830	88.30%
CYP2C8 inhibition	-	0.6437	64.37%
CYP inhibitory promiscuity	-	0.9773	97.73%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5411	54.11%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.6571	65.71%
Skin irritation	-	0.6298	62.98%
Skin corrosion	-	0.8913	89.13%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5092	50.92%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.9092	90.92%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7573	75.73%
Acute Oral Toxicity (c)	III	0.5767	57.67%
Estrogen receptor binding	+	0.8129	81.29%
Androgen receptor binding	+	0.7047	70.47%
Thyroid receptor binding	+	0.6161	61.61%
Glucocorticoid receptor binding	+	0.5543	55.43%
Aromatase binding	+	0.7339	73.39%
PPAR gamma	+	0.5902	59.02%
Honey bee toxicity	-	0.8713	87.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9788	97.88%

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	94.89%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.33%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.15%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.71%	94.75%
CHEMBL2581	P07339	Cathepsin D	86.74%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.27%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.84%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.05%	86.33%

Plants that contains it

• Leonurus persicus

Cross-Links

• PubChem: 101685532
• LOTUS: LTS0184254
• wikiData: Q105195201