alpha-Neocallitropsene

Details

• Internal ID: c6f742e5-6175-4f81-bc98-8b63f73b8dbf
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (1R,4R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene
• SMILES (Canonical): CC1CCC(C12CCC(=CC2)C)C(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H](C12CCC(=CC2)C)C(C)C
• InChI: InChI=1S/C15H26/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,13-14H,5-6,8-10H2,1-4H3/t13-,14-,15?/m1/s1
• InChI Key: OHMAJNDAPNNXHC-GRKKQISMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆
• Molecular Weight: 206.37 g/mol
• Exact Mass: 206.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• OHMAJNDAPNNXHC-GRKKQISMSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.9387	93.87%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.7203	72.03%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9044	90.44%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8478	84.78%
P-glycoprotein inhibitior	-	0.9496	94.96%
P-glycoprotein substrate	-	0.8444	84.44%
CYP3A4 substrate	-	0.5483	54.83%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7620	76.20%
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	-	0.9215	92.15%
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	+	0.6523	65.23%
Skin irritation	+	0.6775	67.75%
Skin corrosion	-	0.9826	98.26%
Ames mutagenesis	-	0.7944	79.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.6907	69.07%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5179	51.79%
skin sensitisation	+	0.9048	90.48%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8177	81.77%
Acute Oral Toxicity (c)	III	0.6808	68.08%
Estrogen receptor binding	-	0.9380	93.80%
Androgen receptor binding	-	0.5078	50.78%
Thyroid receptor binding	-	0.6508	65.08%
Glucocorticoid receptor binding	-	0.7991	79.91%
Aromatase binding	-	0.8523	85.23%
PPAR gamma	-	0.7446	74.46%
Honey bee toxicity	-	0.8444	84.44%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
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	97.39%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.80%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.65%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.42%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%

Plants that contains it

• Pinellia ternata

Cross-Links

• PubChem: 91748860
• NPASS: NPC81880