Flammulinolide G

Details

• Internal ID: b99347b4-ea43-405c-a9fe-5f3b7b0fc9fe
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: (8S)-8-hydroxy-4,7,7-trimethyl-6,8-dihydro-3H-cyclopenta[g][2]benzofuran-1-one
• InChI: InChI=1S/C14H16O3/c1-7-4-8-5-14(2,3)12(15)10(8)11-9(7)6-17-13(11)16/h4,12,15H,5-6H2,1-3H3/t12-/m1/s1
• InChI Key: XNNQVYSVPFCXGD-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.9040	90.40%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7280	72.80%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6152	61.52%
P-glycoprotein inhibitior	-	0.9257	92.57%
P-glycoprotein substrate	-	0.8903	89.03%
CYP3A4 substrate	+	0.5425	54.25%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8207	82.07%
CYP3A4 inhibition	-	0.7303	73.03%
CYP2C9 inhibition	-	0.5223	52.23%
CYP2C19 inhibition	-	0.6801	68.01%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	+	0.7422	74.22%
CYP2C8 inhibition	-	0.9108	91.08%
CYP inhibitory promiscuity	-	0.8057	80.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5608	56.08%
Eye corrosion	-	0.9798	97.98%
Eye irritation	+	0.8071	80.71%
Skin irritation	-	0.6867	68.67%
Skin corrosion	-	0.8899	88.99%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6487	64.87%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6642	66.42%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.5558	55.58%
Estrogen receptor binding	-	0.7080	70.80%
Androgen receptor binding	+	0.5794	57.94%
Thyroid receptor binding	-	0.6021	60.21%
Glucocorticoid receptor binding	-	0.7816	78.16%
Aromatase binding	-	0.9224	92.24%
PPAR gamma	-	0.5189	51.89%
Honey bee toxicity	-	0.9102	91.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	98.16%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.12%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.35%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	87.98%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.05%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.45%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.02%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.55%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.45%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.72%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57404423
• LOTUS: LTS0053061
• wikiData: Q105331814