Phellinuin J

Details

• Internal ID: 70b3f9ce-a6a9-4237-a70a-d66c4718c71a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4R,6S,8R,9R)-9-hydroxy-1,4,6-trimethylspiro[3-oxatricyclo[6.2.1.04,9]undecane-5,1'-cyclopropane]-2-one
• SMILES (Canonical): CC1CC2CC3(CC2(C(C14CC4)(OC3=O)C)O)C
• SMILES (Isomeric): C[C@H]1C[C@@H]2C[C@]3(C[C@@]2([C@@](C14CC4)(OC3=O)C)O)C
• InChI: InChI=1S/C15H22O3/c1-9-6-10-7-12(2)8-15(10,17)13(3,18-11(12)16)14(9)4-5-14/h9-10,17H,4-8H2,1-3H3/t9-,10+,12-,13+,15+/m0/s1
• InChI Key: SJQJRTVZDXKENK-DPXGPQMFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	+	0.8874	88.74%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6347	63.47%
OATP2B1 inhibitior	-	0.8470	84.70%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9113	91.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7930	79.30%
P-glycoprotein inhibitior	-	0.9488	94.88%
P-glycoprotein substrate	-	0.8023	80.23%
CYP3A4 substrate	+	0.5863	58.63%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8075	80.75%
CYP3A4 inhibition	-	0.7871	78.71%
CYP2C9 inhibition	-	0.7895	78.95%
CYP2C19 inhibition	-	0.7648	76.48%
CYP2D6 inhibition	-	0.9604	96.04%
CYP1A2 inhibition	-	0.6779	67.79%
CYP2C8 inhibition	-	0.9161	91.61%
CYP inhibitory promiscuity	-	0.9827	98.27%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6581	65.81%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.7414	74.14%
Skin irritation	+	0.5118	51.18%
Skin corrosion	-	0.8864	88.64%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7478	74.78%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5595	55.95%
skin sensitisation	-	0.7985	79.85%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6535	65.35%
Acute Oral Toxicity (c)	III	0.4202	42.02%
Estrogen receptor binding	+	0.5469	54.69%
Androgen receptor binding	+	0.6704	67.04%
Thyroid receptor binding	-	0.5597	55.97%
Glucocorticoid receptor binding	-	0.5378	53.78%
Aromatase binding	-	0.5064	50.64%
PPAR gamma	-	0.7693	76.93%
Honey bee toxicity	-	0.8782	87.82%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9212	92.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.58%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.67%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.28%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.17%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587731
• LOTUS: LTS0267141
• wikiData: Q77572894