Rubifolide

Details

• Internal ID: 85eab720-b9d4-415d-af2f-6bd06be3113e
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2Z,5S,11R)-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
• InChI: InChI=1S/C20H24O3/c1-12(2)15-5-6-16-10-18(23-20(16)21)8-13(3)7-17-9-14(4)19(11-15)22-17/h7,9-10,15,18H,1,5-6,8,11H2,2-4H3/b13-7-/t15-,18+/m1/s1
• InChI Key: TTZXKHUXCFKQHN-FARDUWICSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 106231-29-2
• (2Z,5S,11R)-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8205	82.05%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5648	56.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.5659	56.59%
P-glycoprotein inhibitior	-	0.6026	60.26%
P-glycoprotein substrate	-	0.7796	77.96%
CYP3A4 substrate	+	0.5640	56.40%
CYP2C9 substrate	+	0.6140	61.40%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.7732	77.32%
CYP2C9 inhibition	-	0.7936	79.36%
CYP2C19 inhibition	-	0.5950	59.50%
CYP2D6 inhibition	-	0.8815	88.15%
CYP1A2 inhibition	+	0.7619	76.19%
CYP2C8 inhibition	-	0.7060	70.60%
CYP inhibitory promiscuity	-	0.8375	83.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6020	60.20%
Eye corrosion	-	0.9546	95.46%
Eye irritation	-	0.9508	95.08%
Skin irritation	-	0.6708	67.08%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7379	73.79%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6532	65.32%
skin sensitisation	-	0.6167	61.67%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6349	63.49%
Acute Oral Toxicity (c)	III	0.5575	55.75%
Estrogen receptor binding	+	0.6964	69.64%
Androgen receptor binding	+	0.5633	56.33%
Thyroid receptor binding	-	0.5357	53.57%
Glucocorticoid receptor binding	+	0.7768	77.68%
Aromatase binding	-	0.5751	57.51%
PPAR gamma	+	0.7120	71.20%
Honey bee toxicity	-	0.8607	86.07%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	97.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	91.75%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.73%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.76%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.60%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	83.18%	95.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.32%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.93%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15940723
• LOTUS: LTS0159172
• wikiData: Q104394538