CID 101062384

Details

• Internal ID: 5211d549-1453-4f79-b0a8-de4967aea2d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• InChI: InChI=1S/C20H32O4/c1-14-11-15(22)16-17(2,12-21)5-4-6-18(16,3)20(14)8-7-19(24-20)9-10-23-13-19/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15-,16+,17-,18+,19?,20-/m1/s1
• InChI Key: UFGOIVNQFWJKPR-CDQIMUCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 4
• 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	+	0.9718	97.18%
Caco-2	+	0.6395	63.95%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5382	53.82%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8189	81.89%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5542	55.42%
BSEP inhibitior	+	0.6388	63.88%
P-glycoprotein inhibitior	-	0.8813	88.13%
P-glycoprotein substrate	-	0.5687	56.87%
CYP3A4 substrate	+	0.6153	61.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7585	75.85%
CYP3A4 inhibition	-	0.8510	85.10%
CYP2C9 inhibition	-	0.8905	89.05%
CYP2C19 inhibition	-	0.8581	85.81%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.9064	90.64%
CYP2C8 inhibition	-	0.5610	56.10%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4502	45.02%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9782	97.82%
Skin irritation	-	0.6473	64.73%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7034	70.34%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5785	57.85%
skin sensitisation	-	0.8996	89.96%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7731	77.31%
Acute Oral Toxicity (c)	III	0.4618	46.18%
Estrogen receptor binding	+	0.8580	85.80%
Androgen receptor binding	+	0.6678	66.78%
Thyroid receptor binding	+	0.7072	70.72%
Glucocorticoid receptor binding	+	0.7100	71.00%
Aromatase binding	+	0.7952	79.52%
PPAR gamma	-	0.4897	48.97%
Honey bee toxicity	-	0.8280	82.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7928	79.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.11%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.32%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.39%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.27%	97.79%
CHEMBL325	Q13547	Histone deacetylase 1	89.39%	95.92%
CHEMBL226	P30542	Adenosine A1 receptor	87.23%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.22%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.84%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.78%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.55%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.26%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.16%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.54%	82.69%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.26%	95.83%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.25%	98.46%

Plants that contains it

• Marrubium supinum
• Marrubium vulgare

Cross-Links

• PubChem: 101062384
• NPASS: NPC76010