(+)-tersone B

Details

• Internal ID: eb56c5de-1ec0-4d03-922c-94d5fdb10731
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: (2R,3S,6R)-4-(hydroxymethyl)-3,6-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=C1CO)C
• SMILES (Isomeric): C[C@H]1[C@@H]2C3=C(C(=CNC3=O)C4=CC=CC=C4)O[C@@]2(C=C1CO)C
• InChI: InChI=1S/C19H19NO3/c1-11-13(10-21)8-19(2)16(11)15-17(23-19)14(9-20-18(15)22)12-6-4-3-5-7-12/h3-9,11,16,21H,10H2,1-2H3,(H,20,22)/t11-,16-,19-/m1/s1
• InChI Key: QVWZGMSQOPIXBC-CYXMAGCYSA-N
• Popularity: 0 references 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: 0.80
• 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	+	0.9962	99.62%
Caco-2	-	0.5138	51.38%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6952	69.52%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8468	84.68%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6935	69.35%
P-glycoprotein inhibitior	-	0.6374	63.74%
P-glycoprotein substrate	-	0.6481	64.81%
CYP3A4 substrate	+	0.5852	58.52%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	+	0.5434	54.34%
CYP2C9 inhibition	+	0.5863	58.63%
CYP2C19 inhibition	+	0.5427	54.27%
CYP2D6 inhibition	-	0.8625	86.25%
CYP1A2 inhibition	+	0.8325	83.25%
CYP2C8 inhibition	+	0.4485	44.85%
CYP inhibitory promiscuity	+	0.7012	70.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5785	57.85%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9566	95.66%
Skin irritation	-	0.8154	81.54%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	+	0.5330	53.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.4478	44.78%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7940	79.40%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7334	73.34%
Acute Oral Toxicity (c)	III	0.5196	51.96%
Estrogen receptor binding	+	0.8179	81.79%
Androgen receptor binding	+	0.7707	77.07%
Thyroid receptor binding	+	0.5584	55.84%
Glucocorticoid receptor binding	+	0.8360	83.60%
Aromatase binding	+	0.8763	87.63%
PPAR gamma	+	0.6480	64.80%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8863	88.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.27%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.78%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.91%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.91%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.88%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.49%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.28%	89.44%
CHEMBL1951	P21397	Monoamine oxidase A	83.54%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	82.14%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	80.52%	90.17%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.22%	93.03%
CHEMBL5028	O14672	ADAM10	80.03%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683000
• LOTUS: LTS0015900
• wikiData: Q105228975