4-O-acetyl hygrophorone C12

Details

• Internal ID: 38261443-dd11-4a93-b816-0b3b0c397e73
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: [(1R,5S)-5-hydroxy-4-oxo-5-tridecanoylcyclopent-2-en-1-yl] acetate
• SMILES (Canonical): CCCCCCCCCCCCC(=O)C1(C(C=CC1=O)OC(=O)C)O
• SMILES (Isomeric): CCCCCCCCCCCCC(=O)[C@]1([C@@H](C=CC1=O)OC(=O)C)O
• InChI: InChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-10-11-12-13-17(22)20(24)18(23)14-15-19(20)25-16(2)21/h14-15,19,24H,3-13H2,1-2H3/t19-,20+/m1/s1
• InChI Key: NTQWRCCBLDPDFL-UXHICEINSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.67
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9697	96.97%
Caco-2	-	0.5754	57.54%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8609	86.09%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9184	91.84%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5176	51.76%
P-glycoprotein inhibitior	-	0.5994	59.94%
P-glycoprotein substrate	-	0.7144	71.44%
CYP3A4 substrate	+	0.5364	53.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9043	90.43%
CYP3A4 inhibition	-	0.8437	84.37%
CYP2C9 inhibition	-	0.8970	89.70%
CYP2C19 inhibition	-	0.7796	77.96%
CYP2D6 inhibition	-	0.9201	92.01%
CYP1A2 inhibition	-	0.8147	81.47%
CYP2C8 inhibition	-	0.8261	82.61%
CYP inhibitory promiscuity	-	0.9521	95.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9023	90.23%
Carcinogenicity (trinary)	Non-required	0.6525	65.25%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.6218	62.18%
Skin irritation	+	0.5141	51.41%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6397	63.97%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.7816	78.16%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4944	49.44%
Acute Oral Toxicity (c)	III	0.3906	39.06%
Estrogen receptor binding	+	0.5617	56.17%
Androgen receptor binding	-	0.6770	67.70%
Thyroid receptor binding	+	0.5376	53.76%
Glucocorticoid receptor binding	+	0.7254	72.54%
Aromatase binding	-	0.7072	70.72%
PPAR gamma	+	0.7150	71.50%
Honey bee toxicity	-	0.9272	92.72%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8118	81.18%
Fish aquatic toxicity	+	0.9902	99.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.91%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.21%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.15%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	86.41%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.25%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.02%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.46%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.07%	97.29%
CHEMBL299	P17252	Protein kinase C alpha	82.49%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.23%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585777
• LOTUS: LTS0234205
• wikiData: Q77491432