Acoronene

Details

• Internal ID: edb9ee42-bbce-416e-b342-7bbd42dda77f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-dione
• SMILES (Canonical): CC1CC(=O)C(C12CC=C(C(=O)C2)C)C(C)C
• SMILES (Isomeric): C[C@H]1CC(=O)[C@@H]([C@]12CC=C(C(=O)C2)C)C(C)C
• InChI: InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3/t11-,14-,15-/m0/s1
• InChI Key: SXHQJMKFQDMBIW-CQDKDKBSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL1164941
• 33983-45-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8230	82.30%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7019	70.19%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7633	76.33%
P-glycoprotein inhibitior	-	0.9441	94.41%
P-glycoprotein substrate	-	0.8132	81.32%
CYP3A4 substrate	-	0.5233	52.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8579	85.79%
CYP2C9 inhibition	-	0.9051	90.51%
CYP2C19 inhibition	-	0.7263	72.63%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.9190	91.90%
CYP2C8 inhibition	-	0.9644	96.44%
CYP inhibitory promiscuity	-	0.8892	88.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7930	79.30%
Carcinogenicity (trinary)	Non-required	0.4818	48.18%
Eye corrosion	-	0.9623	96.23%
Eye irritation	-	0.5834	58.34%
Skin irritation	+	0.6455	64.55%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3953	39.53%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.8763	87.63%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4668	46.68%
Acute Oral Toxicity (c)	II	0.5097	50.97%
Estrogen receptor binding	-	0.9290	92.90%
Androgen receptor binding	+	0.5747	57.47%
Thyroid receptor binding	-	0.7159	71.59%
Glucocorticoid receptor binding	-	0.8509	85.09%
Aromatase binding	-	0.8828	88.28%
PPAR gamma	-	0.8160	81.60%
Honey bee toxicity	-	0.8403	84.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	97.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.93%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.41%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.55%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.89%	86.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.27%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.69%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.73%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	80.65%	94.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.35%	96.47%

Plants that contains it

• Acorus calamus
• Acorus calamus var. angustatus
• Acorus gramineus

Cross-Links

• PubChem: 15558294
• NPASS: NPC309297
• LOTUS: LTS0256862
• wikiData: Q105263123