7-epitsugicoline H

Details

• Internal ID: 4aceb33b-2df9-4362-bd41-0811fa373e93
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
• IUPAC Name: (4S,4aR,7aS,8S)-4,8-dihydroxy-6,6,8-trimethyl-4a,5,7,7a-tetrahydro-4H-cyclopenta[f][2]benzofuran-1-carboxylic acid
• InChI: InChI=1S/C15H20O5/c1-14(2)4-7-9(5-14)15(3,19)10-8(11(7)16)6-20-12(10)13(17)18/h6-7,9,11,16,19H,4-5H2,1-3H3,(H,17,18)/t7-,9+,11+,15+/m1/s1
• InChI Key: CKYFQWVHKHQCLS-PMCHEESUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.5420	54.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6608	66.08%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.8989	89.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9349	93.49%
P-glycoprotein inhibitior	-	0.9107	91.07%
P-glycoprotein substrate	-	0.8425	84.25%
CYP3A4 substrate	+	0.5525	55.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.7327	73.27%
CYP2C9 inhibition	-	0.6947	69.47%
CYP2C19 inhibition	-	0.7231	72.31%
CYP2D6 inhibition	-	0.9088	90.88%
CYP1A2 inhibition	+	0.6040	60.40%
CYP2C8 inhibition	-	0.8025	80.25%
CYP inhibitory promiscuity	-	0.8570	85.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9519	95.19%
Carcinogenicity (trinary)	Non-required	0.5732	57.32%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9215	92.15%
Skin irritation	-	0.6804	68.04%
Skin corrosion	-	0.9208	92.08%
Ames mutagenesis	-	0.5370	53.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6259	62.59%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5556	55.56%
skin sensitisation	-	0.7607	76.07%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5126	51.26%
Acute Oral Toxicity (c)	III	0.5767	57.67%
Estrogen receptor binding	-	0.5187	51.87%
Androgen receptor binding	-	0.5616	56.16%
Thyroid receptor binding	+	0.6761	67.61%
Glucocorticoid receptor binding	+	0.6564	65.64%
Aromatase binding	-	0.5180	51.80%
PPAR gamma	+	0.5372	53.72%
Honey bee toxicity	-	0.8984	89.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9883	98.83%

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	96.66%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.75%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.20%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.15%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.17%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.39%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.83%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.45%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.28%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.98%	100.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.41%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	82.97%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.47%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11822009
• LOTUS: LTS0127960
• wikiData: Q77421854