alpha-Acoradiene

Details

• Internal ID: 832f5021-205b-41fb-924c-2693ac0155f9
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (1S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]deca-3,9-diene
• SMILES (Canonical): CC1CCC2(C=C1)C(CC=C2C(C)C)C
• SMILES (Isomeric): C[C@H]1CC=C(C12CCC(C=C2)C)C(C)C
• InChI: InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h6-7,9,11-13H,5,8,10H2,1-4H3/t12?,13-,15?/m0/s1
• InChI Key: XTISJFXWBIASHF-OWYJLGKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEBI:172926
• XTISJFXWBIASHF-OWYJLGKBSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.8632	86.32%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.7203	72.03%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9581	95.81%
OATP1B3 inhibitior	+	0.9044	90.44%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9058	90.58%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.8202	82.02%
CYP3A4 substrate	-	0.5300	53.00%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.7701	77.01%
CYP3A4 inhibition	-	0.9058	90.58%
CYP2C9 inhibition	-	0.8336	83.36%
CYP2C19 inhibition	-	0.8096	80.96%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.8602	86.02%
CYP2C8 inhibition	-	0.9405	94.05%
CYP inhibitory promiscuity	-	0.7663	76.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Warning	0.5022	50.22%
Eye corrosion	-	0.8592	85.92%
Eye irritation	-	0.7114	71.14%
Skin irritation	+	0.6775	67.75%
Skin corrosion	-	0.9826	98.26%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6492	64.92%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5482	54.82%
skin sensitisation	+	0.9048	90.48%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6086	60.86%
Acute Oral Toxicity (c)	III	0.6808	68.08%
Estrogen receptor binding	-	0.9574	95.74%
Androgen receptor binding	-	0.6313	63.13%
Thyroid receptor binding	-	0.6629	66.29%
Glucocorticoid receptor binding	-	0.7985	79.85%
Aromatase binding	-	0.8691	86.91%
PPAR gamma	-	0.8651	86.51%
Honey bee toxicity	-	0.9077	90.77%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	97.54%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.86%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.80%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.35%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.00%	94.80%
CHEMBL4444	P04070	Vitamin K-dependent protein C	83.50%	93.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.45%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.43%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.24%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.56%	89.62%
CHEMBL4072	P07858	Cathepsin B	80.04%	93.67%

Plants that contains it

• Angelica sinensis

Cross-Links

• PubChem: 6429151
• NPASS: NPC144186