Peaurantiogriseol D

Details

• Internal ID: 4cac2844-ad6a-40fb-b474-af8d4f69e9c2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1R,2R,4aR,6S,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-hydroxypropan-1-one
• SMILES (Canonical): CC1(CCC2C(C1)C=CC(C2(C)C(=O)CCO)(C)O)O
• SMILES (Isomeric): C[C@@]1(CC[C@H]2[C@H](C1)C=C[C@@]([C@]2(C)C(=O)CCO)(C)O)O
• InChI: InChI=1S/C16H26O4/c1-14(19)7-5-12-11(10-14)4-8-15(2,20)16(12,3)13(18)6-9-17/h4,8,11-12,17,19-20H,5-7,9-10H2,1-3H3/t11-,12-,14-,15+,16-/m0/s1
• InChI Key: LWCQKJINOCQTMW-AMSCCUFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8249	82.49%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7725	77.25%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9123	91.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5659	56.59%
BSEP inhibitior	-	0.6116	61.16%
P-glycoprotein inhibitior	-	0.9609	96.09%
P-glycoprotein substrate	-	0.8310	83.10%
CYP3A4 substrate	+	0.6254	62.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.5289	52.89%
CYP2C9 inhibition	-	0.8672	86.72%
CYP2C19 inhibition	-	0.8931	89.31%
CYP2D6 inhibition	-	0.9573	95.73%
CYP1A2 inhibition	-	0.7378	73.78%
CYP2C8 inhibition	-	0.7509	75.09%
CYP inhibitory promiscuity	-	0.9267	92.67%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7002	70.02%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.5432	54.32%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.7440	74.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.6629	66.29%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5296	52.96%
skin sensitisation	-	0.8664	86.64%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7939	79.39%
Acute Oral Toxicity (c)	III	0.7226	72.26%
Estrogen receptor binding	-	0.5207	52.07%
Androgen receptor binding	-	0.5539	55.39%
Thyroid receptor binding	+	0.6092	60.92%
Glucocorticoid receptor binding	-	0.5431	54.31%
Aromatase binding	+	0.5591	55.91%
PPAR gamma	-	0.8193	81.93%
Honey bee toxicity	-	0.8899	88.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9682	96.82%

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	99.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.91%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.46%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.74%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.32%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.55%	90.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.84%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586324
• LOTUS: LTS0023845
• wikiData: Q77504056