Rhodocorane E

Details

• Internal ID: ac589b49-32cb-42b7-b284-2864f14c5ca0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,4R,5S)-7-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-6,9,10-trione
• InChI: InChI=1S/C15H20O4/c1-7(2)10-6-5-8(3)15(10)13(18)11(16)9(4)12(17)14(15)19/h7-8,10,16H,5-6H2,1-4H3/t8-,10-,15+/m1/s1
• InChI Key: BQYFYCLMDKBLPO-FFIJEWMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6488	64.88%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6946	69.46%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9383	93.83%
P-glycoprotein inhibitior	-	0.8507	85.07%
P-glycoprotein substrate	-	0.8637	86.37%
CYP3A4 substrate	-	0.5266	52.66%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.8831	88.31%
CYP2C9 inhibition	-	0.8104	81.04%
CYP2C19 inhibition	-	0.9225	92.25%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.7866	78.66%
CYP2C8 inhibition	-	0.9703	97.03%
CYP inhibitory promiscuity	-	0.9399	93.99%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8823	88.23%
Carcinogenicity (trinary)	Non-required	0.5608	56.08%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.7523	75.23%
Skin irritation	+	0.6821	68.21%
Skin corrosion	-	0.8849	88.49%
Ames mutagenesis	-	0.7044	70.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5678	56.78%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5417	54.17%
skin sensitisation	+	0.6182	61.82%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4578	45.78%
Acute Oral Toxicity (c)	III	0.6404	64.04%
Estrogen receptor binding	+	0.6553	65.53%
Androgen receptor binding	-	0.6351	63.51%
Thyroid receptor binding	+	0.7399	73.99%
Glucocorticoid receptor binding	+	0.6149	61.49%
Aromatase binding	-	0.8342	83.42%
PPAR gamma	-	0.5265	52.65%
Honey bee toxicity	-	0.9178	91.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9708	97.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.76%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.68%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.59%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.18%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.63%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.13%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.89%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683194
• LOTUS: LTS0176957
• wikiData: Q104944633