3-(6-Hydroxy-6-methylhept-4-en-2-yl)-6-methylbenzene-1,2-diol

Details

• Internal ID: 3f8c03d0-cdeb-432b-ae19-d3db4b34eb0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-(6-hydroxy-6-methylhept-4-en-2-yl)-6-methylbenzene-1,2-diol
• SMILES (Canonical): CC1=C(C(=C(C=C1)C(C)CC=CC(C)(C)O)O)O
• SMILES (Isomeric): CC1=C(C(=C(C=C1)C(C)CC=CC(C)(C)O)O)O
• InChI: InChI=1S/C15H22O3/c1-10(6-5-9-15(3,4)18)12-8-7-11(2)13(16)14(12)17/h5,7-10,16-18H,6H2,1-4H3
• InChI Key: ZTLNAPYLFAYUEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	+	0.6601	66.01%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7916	79.16%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7600	76.00%
P-glycoprotein inhibitior	-	0.9698	96.98%
P-glycoprotein substrate	-	0.9324	93.24%
CYP3A4 substrate	-	0.5912	59.12%
CYP2C9 substrate	+	0.5894	58.94%
CYP2D6 substrate	-	0.7357	73.57%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.5364	53.64%
CYP2C19 inhibition	-	0.6298	62.98%
CYP2D6 inhibition	-	0.7800	78.00%
CYP1A2 inhibition	+	0.5782	57.82%
CYP2C8 inhibition	-	0.8636	86.36%
CYP inhibitory promiscuity	+	0.5639	56.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7030	70.30%
Carcinogenicity (trinary)	Non-required	0.5704	57.04%
Eye corrosion	-	0.8736	87.36%
Eye irritation	-	0.7888	78.88%
Skin irritation	-	0.5584	55.84%
Skin corrosion	+	0.6816	68.16%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6571	65.71%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5516	55.16%
skin sensitisation	+	0.7960	79.60%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6803	68.03%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8503	85.03%
Acute Oral Toxicity (c)	III	0.7724	77.24%
Estrogen receptor binding	-	0.6433	64.33%
Androgen receptor binding	-	0.7226	72.26%
Thyroid receptor binding	+	0.7671	76.71%
Glucocorticoid receptor binding	+	0.5878	58.78%
Aromatase binding	-	0.5557	55.57%
PPAR gamma	-	0.5276	52.76%
Honey bee toxicity	-	0.9626	96.26%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9866	98.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.87%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.84%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.22%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.44%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.62%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.26%	93.65%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.40%	83.57%

Plants that contains it

• Commiphora kua

Cross-Links

• PubChem: 85369727
• LOTUS: LTS0212705
• wikiData: Q105383011