Transtaganolide C

Details

• Internal ID: 7c5d576c-b5bf-4595-8ba8-920ea101693d
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,3S,6S,7S,13R)-6-ethenyl-10-methoxy-2,2,6-trimethyl-9,14-dioxatetracyclo[10.3.1.03,13.07,13]hexadeca-10,12(16)-diene-8,15-dione
• InChI: InChI=1S/C20H24O5/c1-6-19(4)8-7-13-18(2,3)12-9-11-10-14(23-5)24-17(22)15(19)20(11,13)25-16(12)21/h6,9-10,12-13,15H,1,7-8H2,2-5H3/t12-,13-,15-,19+,20+/m0/s1
• InChI Key: WEROHVUUBZUWOZ-MQEXTWSESA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL486793

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.6324	63.24%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6449	64.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.9077	90.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7427	74.27%
P-glycoprotein inhibitior	-	0.6658	66.58%
P-glycoprotein substrate	-	0.8239	82.39%
CYP3A4 substrate	+	0.6534	65.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	+	0.5437	54.37%
CYP2C9 inhibition	-	0.7401	74.01%
CYP2C19 inhibition	-	0.7738	77.38%
CYP2D6 inhibition	-	0.8910	89.10%
CYP1A2 inhibition	-	0.6204	62.04%
CYP2C8 inhibition	+	0.4530	45.30%
CYP inhibitory promiscuity	-	0.8563	85.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.8867	88.67%
Skin irritation	-	0.6569	65.69%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5124	51.24%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5969	59.69%
skin sensitisation	-	0.6943	69.43%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7285	72.85%
Acute Oral Toxicity (c)	III	0.6018	60.18%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.7301	73.01%
Thyroid receptor binding	+	0.6213	62.13%
Glucocorticoid receptor binding	+	0.7145	71.45%
Aromatase binding	+	0.6050	60.50%
PPAR gamma	+	0.6573	65.73%
Honey bee toxicity	-	0.5735	57.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9800	98.00%

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	97.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.29%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.57%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.31%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.93%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.83%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.92%	97.14%
CHEMBL2581	P07339	Cathepsin D	84.68%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	81.74%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.07%	92.62%

Plants that contains it

• Thapsia garganica

Cross-Links

• PubChem: 44559268
• LOTUS: LTS0179291
• wikiData: Q105303423