Fulvoferruginin

Details

• Internal ID: 1467194c-e8fa-4e53-9259-ed923136260e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,4R,8S,13S)-4-hydroxy-1,10-dimethyl-5-methylidene-7-oxatricyclo[6.4.1.04,13]trideca-9,11-dien-6-one
• InChI: InChI=1S/C15H18O3/c1-9-4-5-14(3)6-7-15(17)10(2)13(16)18-11(8-9)12(14)15/h4-5,8,11-12,17H,2,6-7H2,1,3H3/t11-,12+,14-,15-/m0/s1
• InChI Key: CGOCLPVLXNAUEN-NEBZKDRISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.13
• 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	+	0.9872	98.72%
Caco-2	+	0.6960	69.60%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5563	55.63%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9397	93.97%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.8768	87.68%
CYP3A4 substrate	+	0.6108	61.08%
CYP2C9 substrate	-	0.8144	81.44%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.7240	72.40%
CYP2C9 inhibition	-	0.8544	85.44%
CYP2C19 inhibition	-	0.7814	78.14%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.6003	60.03%
CYP2C8 inhibition	-	0.8728	87.28%
CYP inhibitory promiscuity	-	0.9558	95.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5470	54.70%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.4858	48.58%
Skin irritation	+	0.5754	57.54%
Skin corrosion	-	0.8081	80.81%
Ames mutagenesis	-	0.5170	51.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5095	50.95%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.7254	72.54%
skin sensitisation	-	0.6309	63.09%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5873	58.73%
Acute Oral Toxicity (c)	III	0.3445	34.45%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5716	57.16%
Thyroid receptor binding	+	0.5454	54.54%
Glucocorticoid receptor binding	-	0.6180	61.80%
Aromatase binding	-	0.6345	63.45%
PPAR gamma	-	0.6234	62.34%
Honey bee toxicity	-	0.9030	90.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8936	89.36%

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	93.14%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.85%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.69%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.55%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.69%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.24%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.36%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.43%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683292
• LOTUS: LTS0009697
• wikiData: Q104957961