Heptadecadienylresorcinol

Details

• Internal ID: 7a96cf4e-71b1-46c1-a463-aa15ff6adc28
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-heptadeca-1,3-dienylbenzene-1,3-diol
• InChI: InChI=1S/C23H36O2/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/h14-20,24-25H,2-13H2,1H3
• InChI Key: QQCPAAKQPNLZBD-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₂
• Molecular Weight: 344.50 g/mol
• Exact Mass: 344.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 7.37
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.5596	55.96%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6193	61.93%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8436	84.36%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	-	0.5543	55.43%
P-glycoprotein inhibitior	-	0.6680	66.80%
P-glycoprotein substrate	-	0.8360	83.60%
CYP3A4 substrate	-	0.5980	59.80%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.6697	66.97%
CYP3A4 inhibition	+	0.6086	60.86%
CYP2C9 inhibition	-	0.6252	62.52%
CYP2C19 inhibition	+	0.5073	50.73%
CYP2D6 inhibition	-	0.7855	78.55%
CYP1A2 inhibition	+	0.7677	76.77%
CYP2C8 inhibition	-	0.5833	58.33%
CYP inhibitory promiscuity	+	0.8103	81.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7411	74.11%
Carcinogenicity (trinary)	Non-required	0.6986	69.86%
Eye corrosion	+	0.4718	47.18%
Eye irritation	+	0.7341	73.41%
Skin irritation	+	0.7153	71.53%
Skin corrosion	+	0.6323	63.23%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7951	79.51%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5089	50.89%
skin sensitisation	+	0.9216	92.16%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.6309	63.09%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6668	66.68%
Acute Oral Toxicity (c)	III	0.7347	73.47%
Estrogen receptor binding	+	0.8490	84.90%
Androgen receptor binding	+	0.5699	56.99%
Thyroid receptor binding	+	0.7894	78.94%
Glucocorticoid receptor binding	-	0.4864	48.64%
Aromatase binding	+	0.6917	69.17%
PPAR gamma	+	0.8456	84.56%
Honey bee toxicity	-	0.9919	99.19%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8066	80.66%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.42%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.88%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	96.63%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	91.47%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.10%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.81%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.22%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.60%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.74%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.67%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.43%	93.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.23%	98.11%
CHEMBL1907	P15144	Aminopeptidase N	82.25%	93.31%
CHEMBL1951	P21397	Monoamine oxidase A	80.94%	91.49%

Plants that contains it

• Philodendron radiatum

Cross-Links

• PubChem: 90884798
• LOTUS: LTS0133196
• wikiData: Q104393607