(2Z,7S,10R)-3,7-dimethyl-10-propan-2-ylcyclodec-2-ene-1,6-dione

Details

• Internal ID: bb041d05-cad4-4e31-81d5-c90dd61482b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (2Z,7S,10R)-3,7-dimethyl-10-propan-2-ylcyclodec-2-ene-1,6-dione
• InChI: InChI=1S/C15H24O2/c1-10(2)13-7-6-12(4)14(16)8-5-11(3)9-15(13)17/h9-10,12-13H,5-8H2,1-4H3/b11-9-/t12-,13+/m0/s1
• InChI Key: XAGZDWNJBFVXAE-POVPLDHISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9198	91.98%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6853	68.53%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9307	93.07%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6678	66.78%
P-glycoprotein inhibitior	-	0.9122	91.22%
P-glycoprotein substrate	-	0.7446	74.46%
CYP3A4 substrate	-	0.5398	53.98%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.8708	87.08%
CYP2C9 inhibition	-	0.8278	82.78%
CYP2C19 inhibition	-	0.7460	74.60%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.6352	63.52%
CYP2C8 inhibition	-	0.9784	97.84%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.8891	88.91%
Eye irritation	+	0.5630	56.30%
Skin irritation	+	0.5804	58.04%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4016	40.16%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.8493	84.93%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.6497	64.97%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8243	82.43%
Acute Oral Toxicity (c)	II	0.4719	47.19%
Estrogen receptor binding	-	0.9200	92.00%
Androgen receptor binding	-	0.5118	51.18%
Thyroid receptor binding	-	0.6615	66.15%
Glucocorticoid receptor binding	-	0.6251	62.51%
Aromatase binding	-	0.8989	89.89%
PPAR gamma	-	0.8856	88.56%
Honey bee toxicity	-	0.8816	88.16%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9724	97.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.03%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.67%	96.38%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	89.48%	86.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.34%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.37%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.67%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.91%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.49%	96.47%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.41%	90.24%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.01%	99.18%
CHEMBL1871	P10275	Androgen Receptor	81.23%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.92%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.36%	94.80%
CHEMBL4072	P07858	Cathepsin B	80.31%	93.67%

Plants that contains it

• Porella swartziana

Cross-Links

• PubChem: 162930960
• LOTUS: LTS0099213
• wikiData: Q105323919