5-Heneicosenylresorcinol

Details

• Internal ID: 58043ed1-0737-43bd-aa39-32c2ada455c8
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-henicos-1-enylbenzene-1,3-diol
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC=CC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC=CC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h20-24,28-29H,2-19H2,1H3
• InChI Key: AGPCTJAQZVDMOF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₂
• Molecular Weight: 402.70 g/mol
• Exact Mass: 402.349780706 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 11.90
• Atomic LogP (AlogP): 9.15
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

• SCHEMBL17938805

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	-	0.5705	57.05%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4432	44.32%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.7960	79.60%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	+	0.5900	59.00%
P-glycoprotein inhibitior	-	0.5805	58.05%
P-glycoprotein substrate	-	0.9322	93.22%
CYP3A4 substrate	-	0.6221	62.21%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.6697	66.97%
CYP3A4 inhibition	+	0.8019	80.19%
CYP2C9 inhibition	-	0.6470	64.70%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7974	79.74%
CYP1A2 inhibition	+	0.7439	74.39%
CYP2C8 inhibition	-	0.5775	57.75%
CYP inhibitory promiscuity	+	0.7561	75.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7311	73.11%
Carcinogenicity (trinary)	Non-required	0.6446	64.46%
Eye corrosion	+	0.5455	54.55%
Eye irritation	+	0.6810	68.10%
Skin irritation	+	0.7150	71.50%
Skin corrosion	+	0.5813	58.13%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7430	74.30%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6157	61.57%
skin sensitisation	+	0.8683	86.83%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5372	53.72%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.5708	57.08%
Acute Oral Toxicity (c)	III	0.8480	84.80%
Estrogen receptor binding	+	0.7576	75.76%
Androgen receptor binding	+	0.5343	53.43%
Thyroid receptor binding	+	0.6012	60.12%
Glucocorticoid receptor binding	+	0.5440	54.40%
Aromatase binding	+	0.6107	61.07%
PPAR gamma	+	0.6902	69.02%
Honey bee toxicity	-	0.9793	97.93%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8550	85.50%
Fish aquatic toxicity	+	0.9878	98.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.86%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.21%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.09%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.12%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.94%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.80%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.47%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.24%	91.49%
CHEMBL240	Q12809	HERG	86.92%	89.76%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.85%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.13%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.83%	92.68%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.81%	97.21%
CHEMBL242	Q92731	Estrogen receptor beta	80.59%	98.35%

Plants that contains it

• Triticum aestivum

Cross-Links

• PubChem: 129846337
• LOTUS: LTS0172413
• wikiData: Q104911922