1-Hydroxyeremophil-7(11),9(10)-dien-8-one

Details

• Internal ID: 633c6fae-37fa-47b5-8b79-fe43d1684a36
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (4aR,5S)-8-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
• InChI: InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13?,15+/m0/s1
• InChI Key: QGDQQZUIBMCIHH-NXGPAIQASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.8334	83.34%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7920	79.20%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9507	95.07%
OATP1B3 inhibitior	+	0.9783	97.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.9143	91.43%
P-glycoprotein inhibitior	-	0.9486	94.86%
P-glycoprotein substrate	-	0.8458	84.58%
CYP3A4 substrate	+	0.5526	55.26%
CYP2C9 substrate	-	0.7025	70.25%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.8616	86.16%
CYP2C9 inhibition	-	0.8489	84.89%
CYP2C19 inhibition	-	0.6209	62.09%
CYP2D6 inhibition	-	0.9425	94.25%
CYP1A2 inhibition	-	0.8874	88.74%
CYP2C8 inhibition	-	0.9375	93.75%
CYP inhibitory promiscuity	-	0.8677	86.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5377	53.77%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9074	90.74%
Skin irritation	+	0.6366	63.66%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6190	61.90%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5251	52.51%
skin sensitisation	+	0.5901	59.01%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6117	61.17%
Acute Oral Toxicity (c)	III	0.8694	86.94%
Estrogen receptor binding	-	0.7747	77.47%
Androgen receptor binding	-	0.5866	58.66%
Thyroid receptor binding	-	0.5462	54.62%
Glucocorticoid receptor binding	-	0.6351	63.51%
Aromatase binding	-	0.6924	69.24%
PPAR gamma	-	0.8229	82.29%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9881	98.81%

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	94.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.92%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.62%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.46%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.85%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.91%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.44%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.59%	82.69%
CHEMBL1871	P10275	Androgen Receptor	81.21%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.24%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.20%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102400870
• LOTUS: LTS0148630
• wikiData: Q75064768