Cryptomoscatone E3

Details

• Internal ID: 5e14a653-e999-4f1c-aadc-9e9a7819c771
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: (2R)-2-[(E,2S,4R,6R)-2,4,6-trihydroxy-8-phenyloct-7-enyl]-2,3-dihydropyran-6-one
• SMILES (Canonical): C1C=CC(=O)OC1CC(CC(CC(C=CC2=CC=CC=C2)O)O)O
• SMILES (Isomeric): C1C=CC(=O)O[C@H]1C[C@H](C[C@H](C[C@H](/C=C/C2=CC=CC=C2)O)O)O
• InChI: InChI=1S/C19H24O5/c20-15(10-9-14-5-2-1-3-6-14)11-16(21)12-17(22)13-18-7-4-8-19(23)24-18/h1-6,8-10,15-18,20-22H,7,11-13H2/b10-9+/t15-,16-,17-,18+/m0/s1
• InChI Key: QJVWVKROYUAXBN-FQGMDPGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

• DTXSID501043674
• 276863-11-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7590	75.90%
Caco-2	-	0.7586	75.86%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6755	67.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8888	88.88%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6177	61.77%
P-glycoprotein inhibitior	-	0.6809	68.09%
P-glycoprotein substrate	-	0.7584	75.84%
CYP3A4 substrate	+	0.5072	50.72%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	+	0.6814	68.14%
CYP2C9 inhibition	-	0.8599	85.99%
CYP2C19 inhibition	-	0.7358	73.58%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.9399	93.99%
CYP2C8 inhibition	-	0.6804	68.04%
CYP inhibitory promiscuity	-	0.7570	75.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6518	65.18%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.8184	81.84%
Skin irritation	-	0.6014	60.14%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6421	64.21%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	+	0.6355	63.55%
skin sensitisation	-	0.7825	78.25%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7797	77.97%
Acute Oral Toxicity (c)	III	0.6036	60.36%
Estrogen receptor binding	+	0.7547	75.47%
Androgen receptor binding	-	0.5393	53.93%
Thyroid receptor binding	-	0.5520	55.20%
Glucocorticoid receptor binding	-	0.5478	54.78%
Aromatase binding	+	0.6472	64.72%
PPAR gamma	+	0.6648	66.48%
Honey bee toxicity	-	0.8713	87.13%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7195	71.95%

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	96.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.29%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.65%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.38%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.61%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.16%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.86%	99.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.80%	96.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.42%	97.09%

Plants that contains it

• Cryptocarya moschata

Cross-Links

• PubChem: 101052041
• LOTUS: LTS0011722
• wikiData: Q105222913