Acremeremophilane J

Details

• Internal ID: 393c58a0-54ac-4f7c-8905-f6bb78e29b37
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (2R,3S,4aR,5S,7R)-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,7-diol
• InChI: InChI=1S/C15H24O3/c1-9(8-16)13-7-15(3)10(2)4-12(17)5-11(15)6-14(13)18/h5,10,12-14,16-18H,1,4,6-8H2,2-3H3/t10-,12+,13-,14+,15+/m0/s1
• InChI Key: DAVVJPQMLBOZPK-XFZHLKPQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL4553165

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5960	59.60%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9701	97.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8144	81.44%
BSEP inhibitior	-	0.8775	87.75%
P-glycoprotein inhibitior	-	0.9279	92.79%
P-glycoprotein substrate	-	0.6372	63.72%
CYP3A4 substrate	+	0.5655	56.55%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.5724	57.24%
CYP2C9 inhibition	-	0.8696	86.96%
CYP2C19 inhibition	-	0.7805	78.05%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	-	0.8607	86.07%
CYP2C8 inhibition	-	0.7132	71.32%
CYP inhibitory promiscuity	-	0.7370	73.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.6510	65.10%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9258	92.58%
Skin irritation	-	0.7199	71.99%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4940	49.40%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5733	57.33%
skin sensitisation	-	0.7221	72.21%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6126	61.26%
Acute Oral Toxicity (c)	III	0.7005	70.05%
Estrogen receptor binding	-	0.5551	55.51%
Androgen receptor binding	-	0.5908	59.08%
Thyroid receptor binding	-	0.5237	52.37%
Glucocorticoid receptor binding	+	0.6479	64.79%
Aromatase binding	+	0.6245	62.45%
PPAR gamma	-	0.7995	79.95%
Honey bee toxicity	-	0.7976	79.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.12%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.51%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.93%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.22%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.03%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132520164
• LOTUS: LTS0143237
• wikiData: Q104974026