Furanoterpene Coll FN30

Details

• Internal ID: de6a3027-ece4-4936-9873-3bcdf8d31f03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylbenzene-1,4-diol
• InChI: InChI=1S/C22H28O3/c1-15(8-9-19-13-21(23)18(4)12-22(19)24)6-5-7-16(2)10-20-11-17(3)14-25-20/h7-8,11-14,23-24H,5-6,9-10H2,1-4H3/b15-8+,16-7+
• InChI Key: ADYURFIGBFVBDI-ANSQBLEFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₃
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.20384475 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.77
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• Furanoterpene Coll FN30
• CHEMBL1099278
• NSC-305228
• FURANOTERPENE DERIV FN30 (COLL)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5060	50.60%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8072	80.72%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8059	80.59%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8493	84.93%
CYP3A4 substrate	-	0.5093	50.93%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.6839	68.39%
CYP3A4 inhibition	+	0.8540	85.40%
CYP2C9 inhibition	-	0.6691	66.91%
CYP2C19 inhibition	+	0.5227	52.27%
CYP2D6 inhibition	-	0.8404	84.04%
CYP1A2 inhibition	+	0.7640	76.40%
CYP2C8 inhibition	-	0.6318	63.18%
CYP inhibitory promiscuity	+	0.8509	85.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.8056	80.56%
Skin irritation	-	0.7198	71.98%
Skin corrosion	-	0.8911	89.11%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9240	92.40%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.6354	63.54%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6970	69.70%
Acute Oral Toxicity (c)	III	0.5155	51.55%
Estrogen receptor binding	+	0.7846	78.46%
Androgen receptor binding	+	0.5975	59.75%
Thyroid receptor binding	+	0.7064	70.64%
Glucocorticoid receptor binding	+	0.7521	75.21%
Aromatase binding	+	0.6833	68.33%
PPAR gamma	+	0.9211	92.11%
Honey bee toxicity	-	0.9038	90.38%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	98.91%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.22%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.88%	92.08%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.04%	85.14%
CHEMBL2039	P27338	Monoamine oxidase B	86.39%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.08%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.32%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.78%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.37%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.30%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	81.17%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5458654
• LOTUS: LTS0007221
• wikiData: Q104909895