Swerilactone E

Details

• Internal ID: 1b91728e-a7e0-49f0-91fb-86f338a9e770
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 1,2,8,9-tetrahydroisochromeno[7,6-f]isochromene-4,11-dione
• InChI: InChI=1S/C16H12O4/c17-15-12-2-1-9-7-10-3-5-19-16(18)14(10)8-13(9)11(12)4-6-20-15/h1-2,7-8H,3-6H2
• InChI Key: CVBDZCCAXNLBFQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₄
• Molecular Weight: 268.26 g/mol
• Exact Mass: 268.07355886 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1,2,8,9-tetrahydroisochromeno[7,6-f]isochromene-4,11-dione
• 1,2,8,9-Tetrahydro-4H,11H-isochromeno[7,6-f]isochromene-4,11-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9576	95.76%
Caco-2	+	0.6469	64.69%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7558	75.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9552	95.52%
OATP1B3 inhibitior	+	0.9716	97.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6404	64.04%
P-glycoprotein inhibitior	-	0.7860	78.60%
P-glycoprotein substrate	-	0.8827	88.27%
CYP3A4 substrate	-	0.5656	56.56%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8012	80.12%
CYP3A4 inhibition	-	0.9439	94.39%
CYP2C9 inhibition	+	0.6049	60.49%
CYP2C19 inhibition	+	0.5193	51.93%
CYP2D6 inhibition	-	0.8405	84.05%
CYP1A2 inhibition	+	0.6111	61.11%
CYP2C8 inhibition	-	0.8602	86.02%
CYP inhibitory promiscuity	-	0.9330	93.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6119	61.19%
Eye corrosion	-	0.9280	92.80%
Eye irritation	+	0.7703	77.03%
Skin irritation	-	0.8203	82.03%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7027	70.27%
Micronuclear	-	0.6999	69.99%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8381	83.81%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5486	54.86%
Acute Oral Toxicity (c)	III	0.5155	51.55%
Estrogen receptor binding	+	0.7418	74.18%
Androgen receptor binding	+	0.7248	72.48%
Thyroid receptor binding	-	0.5478	54.78%
Glucocorticoid receptor binding	+	0.7015	70.15%
Aromatase binding	+	0.7149	71.49%
PPAR gamma	+	0.6440	64.40%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8331	83.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.26%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.62%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.16%	96.00%
CHEMBL2535	P11166	Glucose transporter	85.05%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.34%	93.40%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.93%	96.21%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.78%	96.67%
CHEMBL4040	P28482	MAP kinase ERK2	81.27%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.63%	100.00%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	80.57%	81.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46209729
• NPASS: NPC40961
• LOTUS: LTS0066814
• wikiData: Q104970639