2-[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]phenol

Details

• Internal ID: ad8c7e1c-c367-4329-bafc-ef9e18b40f9f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[2-hydroxy-6-methyl-3-[(2S)-6-methylhept-5-en-2-yl]phenyl]-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]phenol
• InChI: InChI=1S/C30H42O2/c1-19(2)11-9-13-21(5)25-17-15-23(7)27(29(25)31)28-24(8)16-18-26(30(28)32)22(6)14-10-12-20(3)4/h11-12,15-18,21-22,31-32H,9-10,13-14H2,1-8H3/t21-,22-/m0/s1
• InChI Key: GVLFHDYGELALRS-VXKWHMMOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₂
• Molecular Weight: 434.70 g/mol
• Exact Mass: 434.318480578 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.80
• Atomic LogP (AlogP): 9.08
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.5416	54.16%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7818	78.18%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9123	91.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9787	97.87%
P-glycoprotein inhibitior	+	0.8809	88.09%
P-glycoprotein substrate	-	0.7908	79.08%
CYP3A4 substrate	-	0.6374	63.74%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	+	0.3780	37.80%
CYP3A4 inhibition	-	0.6029	60.29%
CYP2C9 inhibition	+	0.7367	73.67%
CYP2C19 inhibition	+	0.8215	82.15%
CYP2D6 inhibition	-	0.6540	65.40%
CYP1A2 inhibition	+	0.8481	84.81%
CYP2C8 inhibition	-	0.9416	94.16%
CYP inhibitory promiscuity	+	0.9506	95.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6939	69.39%
Carcinogenicity (trinary)	Non-required	0.5980	59.80%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8812	88.12%
Skin irritation	-	0.7755	77.55%
Skin corrosion	-	0.8277	82.77%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.9582	95.82%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5287	52.87%
skin sensitisation	+	0.5877	58.77%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8022	80.22%
Acute Oral Toxicity (c)	III	0.6659	66.59%
Estrogen receptor binding	+	0.7346	73.46%
Androgen receptor binding	+	0.5945	59.45%
Thyroid receptor binding	+	0.7034	70.34%
Glucocorticoid receptor binding	+	0.6988	69.88%
Aromatase binding	+	0.6682	66.82%
PPAR gamma	+	0.7134	71.34%
Honey bee toxicity	-	0.9754	97.54%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.99%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.09%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.20%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.46%	96.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.38%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.91%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.40%	97.21%
CHEMBL4581	P52732	Kinesin-like protein 1	82.60%	93.18%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.37%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.01%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778276
• LOTUS: LTS0068821
• wikiData: Q105021403