Alpha-Panasinsen

Details

• Internal ID: 85a4b5c8-b694-4815-b911-c0a59ab06892
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2aS,4aR,8aS)-2,2,4a,8-tetramethyl-1,2a,3,4,5,6-hexahydrocyclobuta[i]indene
• SMILES (Canonical): CC1=CCCC2(C13CC(C3CC2)(C)C)C
• SMILES (Isomeric): CC1=CCC[C@]2([C@@]13CC([C@@H]3CC2)(C)C)C
• InChI: InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h6,12H,5,7-10H2,1-4H3/t12-,14+,15-/m0/s1
• InChI Key: WHXUZXDWQKUIJL-CFVMTHIKSA-N
• Popularity: 0 references 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): 4.56
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• .alpha.-panasinsen
• WHXUZXDWQKUIJL-CFVMTHIKSA-N
• (8aS)-1,2,2abeta,3,4,4a,5,6-Octahydro-2,2,4aalpha,8-tetramethylcyclobut[c]indene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.9141	91.41%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.7345	73.45%
OATP2B1 inhibitior	-	0.8405	84.05%
OATP1B1 inhibitior	+	0.9518	95.18%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8912	89.12%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.9296	92.96%
CYP3A4 substrate	-	0.5115	51.15%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7431	74.31%
CYP3A4 inhibition	-	0.8765	87.65%
CYP2C9 inhibition	-	0.7301	73.01%
CYP2C19 inhibition	-	0.7147	71.47%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.7620	76.20%
CYP2C8 inhibition	-	0.7424	74.24%
CYP inhibitory promiscuity	-	0.7374	73.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4565	45.65%
Eye corrosion	-	0.9342	93.42%
Eye irritation	+	0.7274	72.74%
Skin irritation	+	0.6203	62.03%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4070	40.70%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6334	63.34%
skin sensitisation	+	0.8034	80.34%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7791	77.91%
Estrogen receptor binding	-	0.9002	90.02%
Androgen receptor binding	+	0.6384	63.84%
Thyroid receptor binding	-	0.7724	77.24%
Glucocorticoid receptor binding	-	0.8369	83.69%
Aromatase binding	-	0.7071	70.71%
PPAR gamma	-	0.8173	81.73%
Honey bee toxicity	-	0.9068	90.68%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9974	99.74%

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	92.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.03%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.68%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.14%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.31%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.29%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.25%	86.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.50%	93.40%

Plants that contains it

• Alstonia muelleriana
• Citrus maxima
• Coreopsis nodosa
• Dacrydium cupressinum
• Glycine tomentella
• Lepidium meyenii
• Nicotiana undulata
• Panax ginseng
• Passiflora incarnata
• Senecio paludaffinis
• Seriphidium cinum
• Trigonella grandiflora
• Tripolium pannonicum
• Uvaria calamistrata

Cross-Links

• PubChem: 91748736
• NPASS: NPC50786
• LOTUS: LTS0096042
• wikiData: Q105179233