Calacorene oxide

Details

• Internal ID: 1f3d4b49-2d66-4746-85d6-7a954f08e4f0
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 5,7b-dimethyl-3-propan-2-yl-2,3-dihydro-1aH-naphtho[1,2-b]oxirene
• SMILES (Canonical): CC1=CC2=C(C=C1)C3(C(O3)CC2C(C)C)C
• SMILES (Isomeric): CC1=CC2=C(C=C1)C3(C(O3)CC2C(C)C)C
• InChI: InChI=1S/C15H20O/c1-9(2)11-8-14-15(4,16-14)13-6-5-10(3)7-12(11)13/h5-7,9,11,14H,8H2,1-4H3
• InChI Key: RLWKXCFJGCFMEM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O
• Molecular Weight: 216.32 g/mol
• Exact Mass: 216.151415257 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• RLWKXCFJGCFMEM-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.7332	73.32%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5652	56.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9311	93.11%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8451	84.51%
P-glycoprotein inhibitior	-	0.9532	95.32%
P-glycoprotein substrate	-	0.6262	62.62%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3957	39.57%
CYP3A4 inhibition	-	0.9230	92.30%
CYP2C9 inhibition	-	0.6464	64.64%
CYP2C19 inhibition	+	0.5555	55.55%
CYP2D6 inhibition	-	0.8782	87.82%
CYP1A2 inhibition	+	0.5469	54.69%
CYP2C8 inhibition	-	0.8316	83.16%
CYP inhibitory promiscuity	-	0.6419	64.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7011	70.11%
Carcinogenicity (trinary)	Non-required	0.5528	55.28%
Eye corrosion	-	0.9369	93.69%
Eye irritation	-	0.6980	69.80%
Skin irritation	-	0.5481	54.81%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8101	81.01%
Micronuclear	-	0.8241	82.41%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.5745	57.45%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6348	63.48%
Acute Oral Toxicity (c)	III	0.6805	68.05%
Estrogen receptor binding	-	0.7982	79.82%
Androgen receptor binding	+	0.5422	54.22%
Thyroid receptor binding	-	0.5938	59.38%
Glucocorticoid receptor binding	-	0.8316	83.16%
Aromatase binding	-	0.7979	79.79%
PPAR gamma	-	0.7594	75.94%
Honey bee toxicity	-	0.8682	86.82%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8407	84.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL240	Q12809	HERG	95.00%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.22%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.92%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.62%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.08%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.92%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.94%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.90%	93.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.47%	89.62%
CHEMBL4581	P52732	Kinesin-like protein 1	83.95%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.15%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.92%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.85%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.38%	92.50%

Plants that contains it

• Daniellia oliveri

Cross-Links

• PubChem: 529622
• LOTUS: LTS0216557
• wikiData: Q104375837