Fusopoltide C

Details

• Internal ID: 217e2211-18f3-4c66-88da-6773aa933478
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (3R,4R,4aR,5R,5aR,8aS,8bR)-4,4a-dihydroxy-5-methoxy-3-methyl-3,4,5,5a,7,8,8a,8b-octahydropentaleno[1,2-c]pyran-1,6-dione
• InChI: InChI=1S/C13H18O6/c1-5-10(15)13(17)9(12(16)19-5)6-3-4-7(14)8(6)11(13)18-2/h5-6,8-11,15,17H,3-4H2,1-2H3/t5-,6+,8+,9+,10-,11-,13-/m1/s1
• InChI Key: FTHZOTQMLNCKMF-HOXIUMCQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₆
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.74
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4907	49.07%
Caco-2	-	0.7163	71.63%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7651	76.51%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9618	96.18%
P-glycoprotein inhibitior	-	0.8486	84.86%
P-glycoprotein substrate	-	0.7784	77.84%
CYP3A4 substrate	+	0.6113	61.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	-	0.8897	88.97%
CYP2C9 inhibition	-	0.9484	94.84%
CYP2C19 inhibition	-	0.8974	89.74%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8623	86.23%
CYP2C8 inhibition	-	0.9169	91.69%
CYP inhibitory promiscuity	-	0.9846	98.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6358	63.58%
Eye corrosion	-	0.9693	96.93%
Eye irritation	-	0.9373	93.73%
Skin irritation	-	0.6914	69.14%
Skin corrosion	-	0.7869	78.69%
Ames mutagenesis	-	0.6261	62.61%
Human Ether-a-go-go-Related Gene inhibition	-	0.7702	77.02%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8993	89.93%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5469	54.69%
Acute Oral Toxicity (c)	III	0.4359	43.59%
Estrogen receptor binding	+	0.6470	64.70%
Androgen receptor binding	+	0.6656	66.56%
Thyroid receptor binding	-	0.5963	59.63%
Glucocorticoid receptor binding	-	0.5590	55.90%
Aromatase binding	-	0.7759	77.59%
PPAR gamma	-	0.6847	68.47%
Honey bee toxicity	-	0.7472	74.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.7933	79.33%

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	93.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.28%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.12%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.98%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.77%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.78%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.62%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.57%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.31%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.03%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.73%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.64%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682137
• LOTUS: LTS0193148
• wikiData: Q105105556