(Z)-Calacorene

Details

• Internal ID: 7c1bd085-48f9-42ae-9dff-264b00b603e0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4R)-1,6-dimethyl-4-propan-2-yl-1,4-dihydronaphthalene
• SMILES (Canonical): CC1C=CC(C2=C1C=CC(=C2)C)C(C)C
• SMILES (Isomeric): C[C@H]1C=C[C@H](C2=C1C=CC(=C2)C)C(C)C
• InChI: InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10,12-13H,1-4H3/t12-,13-/m0/s1
• InChI Key: LCROQSRTEMTLQQ-STQMWFEESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.156500638 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• LCROQSRTEMTLQQ-STQMWFEESA-N
• Q67866085

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8549	85.49%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5813	58.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8299	82.99%
P-glycoprotein inhibitior	-	0.9526	95.26%
P-glycoprotein substrate	-	0.8249	82.49%
CYP3A4 substrate	-	0.6212	62.12%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.7081	70.81%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.7632	76.32%
CYP2C19 inhibition	-	0.5948	59.48%
CYP2D6 inhibition	-	0.7996	79.96%
CYP1A2 inhibition	+	0.6523	65.23%
CYP2C8 inhibition	-	0.9106	91.06%
CYP inhibitory promiscuity	+	0.7374	73.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.3779	37.79%
Eye corrosion	-	0.5950	59.50%
Eye irritation	+	0.7072	70.72%
Skin irritation	+	0.6570	65.70%
Skin corrosion	-	0.9266	92.66%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6886	68.86%
Micronuclear	-	0.8482	84.82%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.9176	91.76%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7101	71.01%
Acute Oral Toxicity (c)	III	0.6814	68.14%
Estrogen receptor binding	-	0.8559	85.59%
Androgen receptor binding	-	0.6132	61.32%
Thyroid receptor binding	-	0.7476	74.76%
Glucocorticoid receptor binding	-	0.8809	88.09%
Aromatase binding	-	0.8177	81.77%
PPAR gamma	-	0.8885	88.85%
Honey bee toxicity	-	0.8342	83.42%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9918	99.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.23%	97.23%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.26%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.88%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.83%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.59%	93.56%
CHEMBL4581	P52732	Kinesin-like protein 1	84.50%	93.18%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.17%	89.62%
CHEMBL1907	P15144	Aminopeptidase N	83.45%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.31%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.11%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.66%	94.73%

Plants that contains it

• Citrus maxima
• Syzygium aromaticum

Cross-Links

• PubChem: 91753138
• NPASS: NPC166237