Ichthyothereol acetate

Details

• Internal ID: fb4d9d7d-daef-4b5e-a254-3b2dde9aed0a
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [(2S,3S)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate
• SMILES (Canonical): CC#CC#CC#CC=CC1CCCOC1OC(=O)C
• SMILES (Isomeric): CC#CC#CC#C/C=C/[C@@H]1CCCO[C@H]1OC(=O)C
• InChI: InChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-11-15-12-10-13-18-16(15)19-14(2)17/h9,11,15-16H,10,12-13H2,1-2H3/b11-9+/t15-,16+/m1/s1
• InChI Key: NURYUQXBYDVVSK-GLCAFCFESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₃
• Molecular Weight: 256.30 g/mol
• Exact Mass: 256.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, acetate, (2S-(2alpha(E),3beta))-
• 26432-64-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9801	98.01%
Caco-2	+	0.5062	50.62%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8150	81.50%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8935	89.35%
P-glycoprotein inhibitior	-	0.8522	85.22%
P-glycoprotein substrate	-	0.8839	88.39%
CYP3A4 substrate	+	0.6089	60.89%
CYP2C9 substrate	-	0.8182	81.82%
CYP2D6 substrate	-	0.8772	87.72%
CYP3A4 inhibition	-	0.8627	86.27%
CYP2C9 inhibition	-	0.9606	96.06%
CYP2C19 inhibition	-	0.8263	82.63%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.7090	70.90%
CYP2C8 inhibition	-	0.7529	75.29%
CYP inhibitory promiscuity	-	0.8624	86.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6904	69.04%
Eye corrosion	-	0.6090	60.90%
Eye irritation	-	0.9582	95.82%
Skin irritation	-	0.5891	58.91%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3781	37.81%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6481	64.81%
skin sensitisation	-	0.7976	79.76%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.4636	46.36%
Acute Oral Toxicity (c)	III	0.5608	56.08%
Estrogen receptor binding	+	0.6418	64.18%
Androgen receptor binding	-	0.7088	70.88%
Thyroid receptor binding	+	0.6074	60.74%
Glucocorticoid receptor binding	-	0.4759	47.59%
Aromatase binding	+	0.5193	51.93%
PPAR gamma	-	0.6248	62.48%
Honey bee toxicity	-	0.7369	73.69%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.7582	75.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.75%	97.47%
CHEMBL340	P08684	Cytochrome P450 3A4	86.27%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.15%	94.80%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.25%	99.18%

Plants that contains it

• Adenocarpus foliolosus
• Anthoxanthum nitens
• Betula glandulosa
• Chromolaena arnottiana
• Clethra macrophylla
• Ichthyothere terminalis
• Merremia hirta
• Microglossa pyrrhopappa
• Piper pseudofuligineum
• Polygala reinii
• Retama raetam subsp. bovei
• Rhamnus fallax
• Rubia schumanniana
• Sabal causiarum

Cross-Links

• PubChem: 73759958
• NPASS: NPC67886