Tsugicoline E

Details

• Internal ID: 05d41e41-ebbd-46df-9d86-1b01c7de526f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,2S,6R,7S,8R,11S,12S,13R)-1,4,4-trimethyl-10-oxatetracyclo[6.4.1.02,6.011,13]tridecane-7,8,11,12-tetrol
• InChI: InChI=1S/C15H24O5/c1-12(2)4-7-8(5-12)13(3)10-14(18,9(7)16)6-20-15(10,19)11(13)17/h7-11,16-19H,4-6H2,1-3H3/t7-,8+,9+,10-,11+,13-,14-,15+/m1/s1
• InChI Key: FCXUXPOAEWAEQN-CEJZWVSPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.14
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• CHEMBL509879

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8744	87.44%
Caco-2	-	0.7242	72.42%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5339	53.39%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9435	94.35%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8900	89.00%
P-glycoprotein inhibitior	-	0.9299	92.99%
P-glycoprotein substrate	-	0.8190	81.90%
CYP3A4 substrate	+	0.5357	53.57%
CYP2C9 substrate	+	0.6004	60.04%
CYP2D6 substrate	-	0.8231	82.31%
CYP3A4 inhibition	-	0.9034	90.34%
CYP2C9 inhibition	-	0.8386	83.86%
CYP2C19 inhibition	-	0.8414	84.14%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	-	0.7915	79.15%
CYP2C8 inhibition	-	0.7995	79.95%
CYP inhibitory promiscuity	-	0.9695	96.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9477	94.77%
Skin irritation	-	0.7026	70.26%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5906	59.06%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8463	84.63%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7765	77.65%
Acute Oral Toxicity (c)	III	0.4857	48.57%
Estrogen receptor binding	+	0.5780	57.80%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.5835	58.35%
Aromatase binding	+	0.6099	60.99%
PPAR gamma	-	0.5818	58.18%
Honey bee toxicity	-	0.8429	84.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9363	93.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.07%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.22%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.14%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.03%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.54%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.51%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.95%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.18%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10660718
• LOTUS: LTS0022274
• wikiData: Q77385644