(-)-tersone C

Details

• Internal ID: f2d3ac10-fdf6-4ca5-bfc1-595d9c23287c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: (2S,3R,6S)-6-(hydroxymethyl)-3,4-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
• SMILES (Canonical): CC1C2C3=C(C(=CNC3=O)C4=CC=CC=C4)OC2(C=C1C)CO
• SMILES (Isomeric): C[C@@H]1[C@H]2C3=C(C(=CNC3=O)C4=CC=CC=C4)O[C@]2(C=C1C)CO
• InChI: InChI=1S/C19H19NO3/c1-11-8-19(10-21)16(12(11)2)15-17(23-19)14(9-20-18(15)22)13-6-4-3-5-7-13/h3-9,12,16,21H,10H2,1-2H3,(H,20,22)/t12-,16-,19+/m0/s1
• InChI Key: SRNVEYNZWVBYOH-XGINMYPSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₃
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.13649347 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.5381	53.81%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7199	71.99%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5856	58.56%
P-glycoprotein inhibitior	-	0.6286	62.86%
P-glycoprotein substrate	-	0.6810	68.10%
CYP3A4 substrate	+	0.5686	56.86%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.6329	63.29%
CYP2C9 inhibition	+	0.5209	52.09%
CYP2C19 inhibition	-	0.5552	55.52%
CYP2D6 inhibition	-	0.8912	89.12%
CYP1A2 inhibition	+	0.7608	76.08%
CYP2C8 inhibition	+	0.4683	46.83%
CYP inhibitory promiscuity	+	0.6541	65.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5191	51.91%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9684	96.84%
Skin irritation	-	0.8224	82.24%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4548	45.48%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7926	79.26%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7206	72.06%
Acute Oral Toxicity (c)	III	0.5141	51.41%
Estrogen receptor binding	+	0.7459	74.59%
Androgen receptor binding	+	0.7940	79.40%
Thyroid receptor binding	+	0.5283	52.83%
Glucocorticoid receptor binding	+	0.7391	73.91%
Aromatase binding	+	0.8316	83.16%
PPAR gamma	+	0.6067	60.67%
Honey bee toxicity	-	0.8699	86.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.3675	36.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.35%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.58%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.53%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.96%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.31%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.05%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.03%	89.00%
CHEMBL5028	O14672	ADAM10	81.31%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683001
• LOTUS: LTS0264109
• wikiData: Q105259324