(2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol

Details

• Internal ID: 3b9c2f88-ad88-4de6-bd6a-ba0308e30912
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (2S,3R)-2-[(E)-hept-1-en-3,5-diynyl]oxan-3-ol
• SMILES (Canonical): CC#CC#CC=CC1C(CCCO1)O
• SMILES (Isomeric): CC#CC#C/C=C/[C@H]1[C@@H](CCCO1)O
• InChI: InChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3/b9-6+/t11-,12+/m1/s1
• InChI Key: DTZGSVQZSHOFEV-FIRGKKCLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEBI:5861
• DTXSID701030306
• Q27106916

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9630	96.30%
Caco-2	-	0.8036	80.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7873	78.73%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9289	92.89%
P-glycoprotein inhibitior	-	0.9728	97.28%
P-glycoprotein substrate	-	0.8877	88.77%
CYP3A4 substrate	+	0.5292	52.92%
CYP2C9 substrate	-	0.6085	60.85%
CYP2D6 substrate	-	0.7711	77.11%
CYP3A4 inhibition	-	0.9583	95.83%
CYP2C9 inhibition	-	0.9424	94.24%
CYP2C19 inhibition	-	0.8438	84.38%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.8335	83.35%
CYP2C8 inhibition	-	0.9188	91.88%
CYP inhibitory promiscuity	-	0.9428	94.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6020	60.20%
Eye corrosion	-	0.7985	79.85%
Eye irritation	-	0.9085	90.85%
Skin irritation	+	0.5175	51.75%
Skin corrosion	-	0.8741	87.41%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4924	49.24%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	+	0.6126	61.26%
skin sensitisation	-	0.6779	67.79%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.7587	75.87%
Acute Oral Toxicity (c)	III	0.6553	65.53%
Estrogen receptor binding	-	0.8386	83.86%
Androgen receptor binding	-	0.7944	79.44%
Thyroid receptor binding	-	0.6290	62.90%
Glucocorticoid receptor binding	-	0.5887	58.87%
Aromatase binding	-	0.7298	72.98%
PPAR gamma	-	0.8040	80.40%
Honey bee toxicity	-	0.8361	83.61%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.8955	89.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	87.98%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.93%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.89%	95.58%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.02%	96.42%
CHEMBL1871	P10275	Androgen Receptor	82.74%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.59%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.78%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.45%	99.18%
CHEMBL2581	P07339	Cathepsin D	81.03%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Dahlia coccinea

Cross-Links

• PubChem: 5281151
• LOTUS: LTS0172449
• wikiData: Q27106916