Peaurantiogriseol C

Details

• Internal ID: d29f96af-1183-41eb-81b3-da65ffa4936e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
• InChI: InChI=1S/C16H26O3/c1-11-4-5-12-10-15(2,19)8-6-13(12)16(11,3)14(18)7-9-17/h4-5,11-13,17,19H,6-10H2,1-3H3/t11-,12-,13-,15-,16-/m0/s1
• InChI Key: LUIMBFWYYYLNKF-IICXDKKESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8608	86.08%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7507	75.07%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5066	50.66%
BSEP inhibitior	-	0.6566	65.66%
P-glycoprotein inhibitior	-	0.9550	95.50%
P-glycoprotein substrate	-	0.8198	81.98%
CYP3A4 substrate	+	0.6111	61.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.6446	64.46%
CYP2C9 inhibition	-	0.8448	84.48%
CYP2C19 inhibition	-	0.9032	90.32%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.7164	71.64%
CYP2C8 inhibition	-	0.7609	76.09%
CYP inhibitory promiscuity	-	0.9331	93.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6368	63.68%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9572	95.72%
Skin irritation	-	0.6649	66.49%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7479	74.79%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5443	54.43%
skin sensitisation	-	0.7840	78.40%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7149	71.49%
Acute Oral Toxicity (c)	III	0.6505	65.05%
Estrogen receptor binding	-	0.5355	53.55%
Androgen receptor binding	-	0.6566	65.66%
Thyroid receptor binding	+	0.6473	64.73%
Glucocorticoid receptor binding	-	0.4722	47.22%
Aromatase binding	-	0.5546	55.46%
PPAR gamma	-	0.8352	83.52%
Honey bee toxicity	-	0.9118	91.18%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9542	95.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.11%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.11%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.03%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.01%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.86%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.80%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.52%	83.82%
CHEMBL1871	P10275	Androgen Receptor	81.81%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588090
• LOTUS: LTS0224667
• wikiData: Q105157461