Trogopteroid E

Details

• Internal ID: 14e1f5f7-d859-4c4b-8ade-90213451f8ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4aS,10R,10aR)-7,10-dihydroxy-1,1,4a-trimethyl-8-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
• InChI: InChI=1S/C20H28O3/c1-11(2)17-12-10-15(22)18-19(3,4)16(23)8-9-20(18,5)13(12)6-7-14(17)21/h6-7,11,15,18,21-22H,8-10H2,1-5H3/t15-,18+,20-/m1/s1
• InChI Key: SYBCSWBINLAVDP-MOXGXCLJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL1095396

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7189	71.89%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8515	85.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8502	85.02%
OATP1B3 inhibitior	+	0.9784	97.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7245	72.45%
P-glycoprotein inhibitior	-	0.8596	85.96%
P-glycoprotein substrate	-	0.7366	73.66%
CYP3A4 substrate	+	0.6037	60.37%
CYP2C9 substrate	-	0.5666	56.66%
CYP2D6 substrate	-	0.6651	66.51%
CYP3A4 inhibition	-	0.8359	83.59%
CYP2C9 inhibition	-	0.8580	85.80%
CYP2C19 inhibition	-	0.8978	89.78%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	+	0.7282	72.82%
CYP2C8 inhibition	-	0.8050	80.50%
CYP inhibitory promiscuity	-	0.8430	84.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8011	80.11%
Carcinogenicity (trinary)	Non-required	0.6054	60.54%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8957	89.57%
Skin irritation	+	0.5331	53.31%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5908	59.08%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5501	55.01%
skin sensitisation	-	0.7448	74.48%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7990	79.90%
Estrogen receptor binding	+	0.5436	54.36%
Androgen receptor binding	-	0.5524	55.24%
Thyroid receptor binding	+	0.7927	79.27%
Glucocorticoid receptor binding	+	0.7117	71.17%
Aromatase binding	-	0.7064	70.64%
PPAR gamma	+	0.6761	67.61%
Honey bee toxicity	-	0.8426	84.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9865	98.65%

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	99.09%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.16%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.32%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.68%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.35%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.39%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	84.95%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.54%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.20%	85.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.07%	85.30%
CHEMBL1951	P21397	Monoamine oxidase A	82.83%	91.49%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.36%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46833407
• LOTUS: LTS0094738
• wikiData: Q105263455