Tsugicoline D

Details

• Internal ID: 60ad7c65-9f69-422f-95f4-d04367b700b9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins
• IUPAC Name: (1S,2aR,4aS,7aS,7bR)-1-hydroxy-6,6,7b-trimethyl-2-oxo-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carbaldehyde
• InChI: InChI=1S/C15H20O3/c1-14(2)5-8-4-9(7-16)11-12(17)13(18)15(11,3)10(8)6-14/h4,7-8,10-11,13,18H,5-6H2,1-3H3/t8-,10+,11-,13-,15-/m1/s1
• InChI Key: LBCMHKJZRUVMJR-ICGCPXGVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7344	73.44%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7479	74.79%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8659	86.59%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8745	87.45%
P-glycoprotein inhibitior	-	0.9320	93.20%
P-glycoprotein substrate	-	0.8433	84.33%
CYP3A4 substrate	+	0.5421	54.21%
CYP2C9 substrate	-	0.7636	76.36%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.5613	56.13%
CYP2C9 inhibition	-	0.7611	76.11%
CYP2C19 inhibition	-	0.8189	81.89%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.7454	74.54%
CYP2C8 inhibition	-	0.9385	93.85%
CYP inhibitory promiscuity	-	0.7622	76.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9417	94.17%
Carcinogenicity (trinary)	Non-required	0.4931	49.31%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9501	95.01%
Skin irritation	+	0.5975	59.75%
Skin corrosion	-	0.9088	90.88%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6612	66.12%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	+	0.5831	58.31%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6491	64.91%
Acute Oral Toxicity (c)	III	0.5747	57.47%
Estrogen receptor binding	+	0.7543	75.43%
Androgen receptor binding	-	0.5499	54.99%
Thyroid receptor binding	+	0.6028	60.28%
Glucocorticoid receptor binding	+	0.6599	65.99%
Aromatase binding	-	0.6864	68.64%
PPAR gamma	-	0.6476	64.76%
Honey bee toxicity	-	0.8521	85.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.42%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.04%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.62%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.22%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.03%	97.09%
CHEMBL4208	P20618	Proteasome component C5	80.30%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588509
• LOTUS: LTS0216056
• wikiData: Q105149165