Heptadecylresorcinol

Details

• Internal ID: e75bfc08-b94e-43f5-812b-f277e6a7f105
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-heptadecylbenzene-1,3-diol
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC1=C(C=CC=C1O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC1=C(C=CC=C1O)O
• InChI: InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-22(24)19-17-20-23(21)25/h17,19-20,24-25H,2-16,18H2,1H3
• InChI Key: CTXSJTVPXXODHB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₀O₂
• Molecular Weight: 348.60 g/mol
• Exact Mass: 348.302830514 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 7.51
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

• SCHEMBL22501541

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.5726	57.26%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8121	81.21%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7879	78.79%
P-glycoprotein inhibitior	-	0.7919	79.19%
P-glycoprotein substrate	-	0.8736	87.36%
CYP3A4 substrate	-	0.6296	62.96%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	+	0.6172	61.72%
CYP2C9 inhibition	-	0.5868	58.68%
CYP2C19 inhibition	-	0.5738	57.38%
CYP2D6 inhibition	-	0.7591	75.91%
CYP1A2 inhibition	+	0.7135	71.35%
CYP2C8 inhibition	-	0.6233	62.33%
CYP inhibitory promiscuity	+	0.6700	67.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7411	74.11%
Carcinogenicity (trinary)	Non-required	0.6938	69.38%
Eye corrosion	+	0.4480	44.80%
Eye irritation	+	0.8720	87.20%
Skin irritation	+	0.7325	73.25%
Skin corrosion	+	0.7753	77.53%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6901	69.01%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5085	50.85%
skin sensitisation	+	0.8215	82.15%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7058	70.58%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6381	63.81%
Acute Oral Toxicity (c)	III	0.7950	79.50%
Estrogen receptor binding	+	0.7080	70.80%
Androgen receptor binding	-	0.6479	64.79%
Thyroid receptor binding	+	0.7807	78.07%
Glucocorticoid receptor binding	-	0.6006	60.06%
Aromatase binding	-	0.6580	65.80%
PPAR gamma	+	0.8767	87.67%
Honey bee toxicity	-	0.9981	99.81%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7783	77.83%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.67%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.63%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	91.47%	94.73%
CHEMBL240	Q12809	HERG	90.20%	89.76%
CHEMBL2996	Q05655	Protein kinase C delta	88.85%	97.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.86%	93.99%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.76%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.69%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	86.56%	93.31%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.87%	96.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.04%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.35%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	81.05%	91.49%

Plants that contains it

• Secale cereale

Cross-Links

• PubChem: 129821751
• LOTUS: LTS0227343
• wikiData: Q104391409