Peaurantiogriseol A

Details

• Internal ID: dc7b01f2-012f-4951-986e-515f33c0d655
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1S,2S,4aR,5R,6S,8aS)-5-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
• InChI: InChI=1S/C16H26O3/c1-10-4-7-13-12(15(10)19)6-5-11(2)16(13,3)14(18)8-9-17/h5-6,10-13,15,17,19H,4,7-9H2,1-3H3/t10-,11-,12+,13-,15+,16-/m0/s1
• InChI Key: QICPCLSKODQDII-RNUZFXTQSA-N
• Popularity: 3 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: 1.90
• Atomic LogP (AlogP): 2.17
• 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	+	0.9960	99.60%
Caco-2	+	0.6958	69.58%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7113	71.13%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5174	51.74%
BSEP inhibitior	-	0.8511	85.11%
P-glycoprotein inhibitior	-	0.9367	93.67%
P-glycoprotein substrate	-	0.8126	81.26%
CYP3A4 substrate	+	0.5780	57.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8171	81.71%
CYP3A4 inhibition	-	0.6884	68.84%
CYP2C9 inhibition	-	0.7812	78.12%
CYP2C19 inhibition	-	0.8592	85.92%
CYP2D6 inhibition	-	0.9522	95.22%
CYP1A2 inhibition	-	0.6470	64.70%
CYP2C8 inhibition	-	0.8079	80.79%
CYP inhibitory promiscuity	-	0.9013	90.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6252	62.52%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9411	94.11%
Skin irritation	-	0.5949	59.49%
Skin corrosion	-	0.9577	95.77%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6875	68.75%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5660	56.60%
skin sensitisation	-	0.7924	79.24%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7297	72.97%
Acute Oral Toxicity (c)	III	0.7018	70.18%
Estrogen receptor binding	-	0.6823	68.23%
Androgen receptor binding	-	0.5836	58.36%
Thyroid receptor binding	+	0.5758	57.58%
Glucocorticoid receptor binding	-	0.5686	56.86%
Aromatase binding	-	0.6498	64.98%
PPAR gamma	-	0.8035	80.35%
Honey bee toxicity	-	0.8730	87.30%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6461	64.61%
Fish aquatic toxicity	+	0.9068	90.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.63%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.57%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.49%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.15%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.48%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.91%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588227
• LOTUS: LTS0217503
• wikiData: Q105221305