Fragransol C

Details

• Internal ID: e60b861a-e806-4a42-8e42-6ffcb50717a5
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol
• InChI: InChI=1S/C21H24O5/c1-13-16-10-14(6-5-9-22)11-19(25-4)21(16)26-20(13)15-7-8-17(23-2)18(12-15)24-3/h5-8,10-13,20,22H,9H2,1-4H3/b6-5+
• InChI Key: JRYJEMVPVZEOPW-AATRIKPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEBI:175581
• (E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzouran-5-yl]prop-2-en-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.8796	87.96%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7319	73.19%
OATP2B1 inhibitior	-	0.8658	86.58%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8837	88.37%
P-glycoprotein inhibitior	+	0.7860	78.60%
P-glycoprotein substrate	-	0.7994	79.94%
CYP3A4 substrate	+	0.5479	54.79%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.7044	70.44%
CYP3A4 inhibition	+	0.7750	77.50%
CYP2C9 inhibition	+	0.8525	85.25%
CYP2C19 inhibition	+	0.8479	84.79%
CYP2D6 inhibition	-	0.8066	80.66%
CYP1A2 inhibition	+	0.7884	78.84%
CYP2C8 inhibition	+	0.6321	63.21%
CYP inhibitory promiscuity	+	0.9532	95.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9218	92.18%
Carcinogenicity (trinary)	Non-required	0.4249	42.49%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8288	82.88%
Skin irritation	-	0.7980	79.80%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7851	78.51%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	-	0.6111	61.11%
skin sensitisation	-	0.7630	76.30%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7544	75.44%
Acute Oral Toxicity (c)	III	0.5247	52.47%
Estrogen receptor binding	+	0.9140	91.40%
Androgen receptor binding	+	0.5373	53.73%
Thyroid receptor binding	+	0.7737	77.37%
Glucocorticoid receptor binding	+	0.8173	81.73%
Aromatase binding	+	0.5425	54.25%
PPAR gamma	+	0.5807	58.07%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9499	94.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.62%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.33%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.18%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.98%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.20%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.67%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.12%	89.62%

Plants that contains it

• Myristica fragrans

Cross-Links

• PubChem: 14018335
• LOTUS: LTS0160235
• wikiData: Q105134188