Chrysorrhedial

Details

• Internal ID: ae1ccfce-9a6a-47f0-b84c-a49e278e6ef6
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (6R,8R)-2,2,8-trimethyl-3,6,7,8-tetrahydro-1H-azulene-5,6-dicarbaldehyde
• InChI: InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h5,8-10,12H,4,6-7H2,1-3H3/t10-,12+/m1/s1
• InChI Key: WGSUXNDLENVQGH-PWSUYJOCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.8329	83.29%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4365	43.65%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8866	88.66%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8422	84.22%
P-glycoprotein inhibitior	-	0.9556	95.56%
P-glycoprotein substrate	-	0.6255	62.55%
CYP3A4 substrate	+	0.5438	54.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8472	84.72%
CYP3A4 inhibition	-	0.8688	86.88%
CYP2C9 inhibition	-	0.7349	73.49%
CYP2C19 inhibition	-	0.6818	68.18%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.7692	76.92%
CYP2C8 inhibition	-	0.8045	80.45%
CYP inhibitory promiscuity	-	0.7779	77.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7217	72.17%
Carcinogenicity (trinary)	Non-required	0.5503	55.03%
Eye corrosion	-	0.9311	93.11%
Eye irritation	-	0.9116	91.16%
Skin irritation	+	0.5181	51.81%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6467	64.67%
Micronuclear	-	0.8826	88.26%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	+	0.7460	74.60%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7087	70.87%
Acute Oral Toxicity (c)	III	0.6876	68.76%
Estrogen receptor binding	-	0.6921	69.21%
Androgen receptor binding	-	0.5621	56.21%
Thyroid receptor binding	-	0.6625	66.25%
Glucocorticoid receptor binding	-	0.7608	76.08%
Aromatase binding	-	0.8179	81.79%
PPAR gamma	-	0.7669	76.69%
Honey bee toxicity	-	0.8374	83.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	92.27%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.63%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.17%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.66%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.63%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	81.67%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.55%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.36%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.35%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.80%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21727964
• LOTUS: LTS0106003
• wikiData: Q77377654