5-(12-Phenyldodecyl)benzene-1,3-diol

Details

• Internal ID: 5e2b4118-1e16-47d0-8c7d-a8da5e383c0d
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-(12-phenyldodecyl)benzene-1,3-diol
• SMILES (Canonical): C1=CC=C(C=C1)CCCCCCCCCCCCC2=CC(=CC(=C2)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCCCCCCCCCCCC2=CC(=CC(=C2)O)O
• InChI: InChI=1S/C24H34O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2
• InChI Key: LBWBDHYIXVJYGM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₂
• Molecular Weight: 354.50 g/mol
• Exact Mass: 354.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 6.78
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9658	96.58%
Caco-2	-	0.5454	54.54%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7938	79.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6544	65.44%
P-glycoprotein inhibitior	+	0.6452	64.52%
P-glycoprotein substrate	-	0.8657	86.57%
CYP3A4 substrate	-	0.6301	63.01%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	+	0.4561	45.61%
CYP3A4 inhibition	+	0.6624	66.24%
CYP2C9 inhibition	+	0.7156	71.56%
CYP2C19 inhibition	+	0.7428	74.28%
CYP2D6 inhibition	-	0.8172	81.72%
CYP1A2 inhibition	+	0.6611	66.11%
CYP2C8 inhibition	+	0.7186	71.86%
CYP inhibitory promiscuity	+	0.7896	78.96%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7311	73.11%
Carcinogenicity (trinary)	Non-required	0.6224	62.24%
Eye corrosion	-	0.9064	90.64%
Eye irritation	-	0.5265	52.65%
Skin irritation	-	0.5204	52.04%
Skin corrosion	-	0.6583	65.83%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9026	90.26%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5346	53.46%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6608	66.08%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6566	65.66%
Acute Oral Toxicity (c)	III	0.7376	73.76%
Estrogen receptor binding	+	0.7945	79.45%
Androgen receptor binding	+	0.6440	64.40%
Thyroid receptor binding	+	0.6642	66.42%
Glucocorticoid receptor binding	-	0.6145	61.45%
Aromatase binding	+	0.6096	60.96%
PPAR gamma	+	0.8069	80.69%
Honey bee toxicity	-	0.9639	96.39%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6150	61.50%
Fish aquatic toxicity	+	0.9392	93.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.44%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.59%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.54%	96.09%
CHEMBL240	Q12809	HERG	88.27%	89.76%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.23%	96.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.77%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.79%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.10%	93.81%
CHEMBL3202	P48147	Prolyl endopeptidase	82.21%	90.65%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.37%	92.08%
CHEMBL3761	Q9HCG7	Beta-glucosidase	80.97%	99.00%

Plants that contains it

• Epimedium brevicornu
• Gluta usitata
• Knema glomerata

Cross-Links

• PubChem: 44575635
• NPASS: NPC134829
• LOTUS: LTS0140762
• wikiData: Q105149670