4-[4-Hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)phenyl]-5-methyl-2-(6-methylhept-5-en-2-yl)phenol

Details

• Internal ID: 4b09a586-54a6-4fb7-91a1-bcf86209e22c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)phenyl]-5-methyl-2-(6-methylhept-5-en-2-yl)phenol
• SMILES (Canonical): CC1=CC(=C(C=C1C2=CC(=C(C=C2C)O)C(C)CCC=C(C)C)C(C)CCC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C=C1C2=CC(=C(C=C2C)O)C(C)CCC=C(C)C)C(C)CCC=C(C)C)O
• InChI: InChI=1S/C30H42O2/c1-19(2)11-9-13-21(5)27-17-25(23(7)15-29(27)31)26-18-28(30(32)16-24(26)8)22(6)14-10-12-20(3)4/h11-12,15-18,21-22,31-32H,9-10,13-14H2,1-8H3
• InChI Key: SGOWWBKIQLRGTO-UHFFFAOYSA-N
• Popularity: 0 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	+	0.6360	63.60%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7818	78.18%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9123	91.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9594	95.94%
P-glycoprotein inhibitior	+	0.8682	86.82%
P-glycoprotein substrate	-	0.8946	89.46%
CYP3A4 substrate	-	0.5974	59.74%
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	-	0.9593	95.93%
CYP inhibitory promiscuity	+	0.9506	95.06%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6939	69.39%
Carcinogenicity (trinary)	Non-required	0.5980	59.80%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8500	85.00%
Skin irritation	-	0.7755	77.55%
Skin corrosion	-	0.8277	82.77%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9409	94.09%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.5877	58.77%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.4594	45.94%
Acute Oral Toxicity (c)	III	0.6659	66.59%
Estrogen receptor binding	+	0.8214	82.14%
Androgen receptor binding	+	0.5432	54.32%
Thyroid receptor binding	+	0.6846	68.46%
Glucocorticoid receptor binding	+	0.6812	68.12%
Aromatase binding	+	0.6382	63.82%
PPAR gamma	+	0.7353	73.53%
Honey bee toxicity	-	0.9495	94.95%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
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
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.14%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.71%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.17%	97.21%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.15%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.54%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.86%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.65%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.60%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.64%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.14%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.04%	96.95%
CHEMBL1951	P21397	Monoamine oxidase A	80.39%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73041204
• LOTUS: LTS0092779
• wikiData: Q105252484