Resorstatin

Details

• Internal ID: 214ae3e6-d05e-45fe-9037-4298777c42f2
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-hexyl-5-pentylbenzene-1,3-diol
• SMILES (Canonical): CCCCCCC1=C(C=C(C=C1O)CCCCC)O
• SMILES (Isomeric): CCCCCCC1=C(C=C(C=C1O)CCCCC)O
• InChI: InChI=1S/C17H28O2/c1-3-5-7-9-11-15-16(18)12-14(13-17(15)19)10-8-6-4-2/h12-13,18-19H,3-11H2,1-2H3
• InChI Key: GAZJVWPMPITOLB-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• 139552-96-8
• 2-hexyl-5-pentylbenzene-1,3-diol
• 1,3-Benzenediol, 2-hexyl-5-pentyl-
• 2-Hexyl-5-pentyl-1,3-benzenediol
• KDC 165
• MZ5A7Y6X4C
• 2-n-hexyl-5-n-pentyl-1,3-benzenediol
• starbld0005149
• UNII-MZ5A7Y6X4C
• 2-hexyl-5-pentylresorcinol
• CHEMBL496838
• SCHEMBL17867326
• DTXSID00161100
• KDC-165
• AKOS040753732
• LS-29972

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.9386	93.86%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8206	82.06%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.8170	81.70%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7609	76.09%
P-glycoprotein inhibitior	-	0.8240	82.40%
P-glycoprotein substrate	-	0.8671	86.71%
CYP3A4 substrate	-	0.6094	60.94%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	+	0.6005	60.05%
CYP2C9 inhibition	-	0.5774	57.74%
CYP2C19 inhibition	-	0.5752	57.52%
CYP2D6 inhibition	-	0.7012	70.12%
CYP1A2 inhibition	+	0.7444	74.44%
CYP2C8 inhibition	-	0.6802	68.02%
CYP inhibitory promiscuity	+	0.6489	64.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7111	71.11%
Carcinogenicity (trinary)	Non-required	0.7185	71.85%
Eye corrosion	-	0.5863	58.63%
Eye irritation	+	0.8500	85.00%
Skin irritation	+	0.5283	52.83%
Skin corrosion	+	0.7810	78.10%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8309	83.09%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7467	74.67%
skin sensitisation	+	0.8272	82.72%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6812	68.12%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7274	72.74%
Acute Oral Toxicity (c)	III	0.7951	79.51%
Estrogen receptor binding	+	0.7538	75.38%
Androgen receptor binding	+	0.7520	75.20%
Thyroid receptor binding	+	0.5971	59.71%
Glucocorticoid receptor binding	-	0.5318	53.18%
Aromatase binding	-	0.6700	67.00%
PPAR gamma	+	0.8935	89.35%
Honey bee toxicity	-	0.9933	99.33%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8600	86.00%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.37%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.61%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.14%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.92%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.61%	91.11%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.78%	92.68%
CHEMBL230	P35354	Cyclooxygenase-2	88.23%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.21%	96.09%
CHEMBL240	Q12809	HERG	86.85%	89.76%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.39%	92.86%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.76%	96.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.78%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.57%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.45%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.68%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.28%	97.21%

Plants that contains it

• Aglaia tomentosa
• Asarum heterotropoides
• Backhousia citriodora
• Capraria biflora
• Centaurea aspera
• Centipeda minima
• Crotalaria novae-hollandiae
• Hyptis brevipes
• Mentha suaveolens subsp. timija
• Pteris khasiana subsp. fauriei
• Senecio macrocephalus
• Upuna borneensis

Cross-Links

• PubChem: 198749
• NPASS: NPC37802
• LOTUS: LTS0001072
• wikiData: Q75056223