15-Propylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol

Details

• Internal ID: a9369cf6-b2b6-477c-ab95-218d8333b832
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: (15S)-15-propylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol
• InChI: InChI=1S/C23H34O2/c1-2-14-20-16-13-11-9-7-5-3-4-6-8-10-12-15-19-17-21(24)23(20)22(25)18-19/h17-18,20,24-25H,2-11,13-14,16H2,1H3/t20-/m0/s1
• InChI Key: HHFZKMAGUORSAM-FQEVSTJZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₂
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 6.64
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	+	0.5772	57.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6391	63.91%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6666	66.66%
P-glycoprotein inhibitior	-	0.6458	64.58%
P-glycoprotein substrate	-	0.6954	69.54%
CYP3A4 substrate	-	0.5588	55.88%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.6773	67.73%
CYP3A4 inhibition	+	0.7128	71.28%
CYP2C9 inhibition	-	0.5849	58.49%
CYP2C19 inhibition	+	0.5252	52.52%
CYP2D6 inhibition	-	0.7928	79.28%
CYP1A2 inhibition	+	0.7261	72.61%
CYP2C8 inhibition	+	0.5103	51.03%
CYP inhibitory promiscuity	+	0.6811	68.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6811	68.11%
Carcinogenicity (trinary)	Non-required	0.5975	59.75%
Eye corrosion	-	0.6785	67.85%
Eye irritation	-	0.7414	74.14%
Skin irritation	+	0.5877	58.77%
Skin corrosion	+	0.5563	55.63%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7839	78.39%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6040	60.40%
skin sensitisation	+	0.7334	73.34%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6295	62.95%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8839	88.39%
Acute Oral Toxicity (c)	III	0.6750	67.50%
Estrogen receptor binding	+	0.8103	81.03%
Androgen receptor binding	+	0.7736	77.36%
Thyroid receptor binding	+	0.6803	68.03%
Glucocorticoid receptor binding	-	0.6289	62.89%
Aromatase binding	-	0.6586	65.86%
PPAR gamma	+	0.8218	82.18%
Honey bee toxicity	-	0.9785	97.85%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9684	96.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.51%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.38%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.36%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.15%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	84.58%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.48%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.41%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162889879
• LOTUS: LTS0211375
• wikiData: Q105109716