Arthropsadiol C

Details

• Internal ID: 53175405-65d3-476d-b041-e2b417323103
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R,5S,6R)-6-hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
• InChI: InChI=1S/C10H14O4/c1-5-3-4-7(12)10(14)8(5)9(13)6(2)11/h3-6,8,10-11,14H,1-2H3/t5-,6?,8-,10+/m1/s1
• InChI Key: GBSIBTMPQJEZJG-LIAMNEFRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.31
• H-Bond Acceptor: 4
• 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	+	0.9538	95.38%
Caco-2	-	0.7891	78.91%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8492	84.92%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9602	96.02%
P-glycoprotein inhibitior	-	0.9604	96.04%
P-glycoprotein substrate	-	0.8228	82.28%
CYP3A4 substrate	-	0.6034	60.34%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8812	88.12%
CYP3A4 inhibition	-	0.8327	83.27%
CYP2C9 inhibition	-	0.8727	87.27%
CYP2C19 inhibition	-	0.9063	90.63%
CYP2D6 inhibition	-	0.8596	85.96%
CYP1A2 inhibition	-	0.9286	92.86%
CYP2C8 inhibition	-	0.9897	98.97%
CYP inhibitory promiscuity	-	0.9449	94.49%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7225	72.25%
Carcinogenicity (trinary)	Non-required	0.6961	69.61%
Eye corrosion	-	0.6369	63.69%
Eye irritation	-	0.7856	78.56%
Skin irritation	+	0.6728	67.28%
Skin corrosion	-	0.6557	65.57%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7724	77.24%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7264	72.64%
Acute Oral Toxicity (c)	III	0.6071	60.71%
Estrogen receptor binding	-	0.7991	79.91%
Androgen receptor binding	-	0.7635	76.35%
Thyroid receptor binding	-	0.7411	74.11%
Glucocorticoid receptor binding	-	0.7874	78.74%
Aromatase binding	-	0.9214	92.14%
PPAR gamma	-	0.9099	90.99%
Honey bee toxicity	-	0.9459	94.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8493	84.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.21%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	90.04%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.13%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.97%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584244
• LOTUS: LTS0129374
• wikiData: Q77281398