Peaurantiogriseol B

Details

• Internal ID: 3d20c249-71d2-4aef-b62e-fa3266c3a77e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
• InChI: InChI=1S/C16H26O3/c1-11-3-5-13-9-12(10-18)4-6-14(13)16(11,2)15(19)7-8-17/h3,5,11-14,17-18H,4,6-10H2,1-2H3/t11-,12-,13-,14-,16-/m0/s1
• InChI Key: VWJYVZMBUDAVGY-YGJAXBLXSA-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: 1.70
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.7401	74.01%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7445	74.45%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5192	51.92%
BSEP inhibitior	-	0.8824	88.24%
P-glycoprotein inhibitior	-	0.9362	93.62%
P-glycoprotein substrate	-	0.8180	81.80%
CYP3A4 substrate	+	0.5729	57.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8248	82.48%
CYP3A4 inhibition	-	0.7966	79.66%
CYP2C9 inhibition	-	0.8127	81.27%
CYP2C19 inhibition	-	0.7958	79.58%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.7549	75.49%
CYP2C8 inhibition	-	0.7560	75.60%
CYP inhibitory promiscuity	-	0.8619	86.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6487	64.87%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9802	98.02%
Skin irritation	-	0.8002	80.02%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5294	52.94%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5465	54.65%
skin sensitisation	-	0.7568	75.68%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6595	65.95%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6508	65.08%
Acute Oral Toxicity (c)	III	0.6826	68.26%
Estrogen receptor binding	+	0.6389	63.89%
Androgen receptor binding	-	0.6526	65.26%
Thyroid receptor binding	+	0.5579	55.79%
Glucocorticoid receptor binding	-	0.5122	51.22%
Aromatase binding	+	0.5671	56.71%
PPAR gamma	-	0.7084	70.84%
Honey bee toxicity	-	0.8544	85.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9133	91.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.26%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.49%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.62%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.68%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.34%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.80%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588399
• LOTUS: LTS0015301
• wikiData: Q105298124