Pterolinus C

Details

• Internal ID: bd01ddeb-e754-452b-903d-93a7031bc009
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[(2S,3S)-5,6-dimethoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
• SMILES (Canonical): CC1C(OC2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H](OC2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)O
• InChI: InChI=1S/C18H20O5/c1-10-12-8-16(21-3)17(22-4)9-15(12)23-18(10)11-5-6-14(20-2)13(19)7-11/h5-10,18-19H,1-4H3/t10-,18-/m0/s1
• InChI Key: XZHWXGQZQLTSGY-YPMLDQLKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEBI:67383
• CHEMBL1801600
• DTXSID001134494
• 1297315-13-9
• Q27135841
• 5-[(2S,3S)-5,6-Dimethoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
• Phenol, 5-[(2S,3S)-2,3-dihydro-5,6-dimethoxy-3-methyl-2-benzofuranyl]-2-methoxy-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.8445	84.45%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7010	70.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6152	61.52%
P-glycoprotein inhibitior	-	0.6401	64.01%
P-glycoprotein substrate	-	0.8873	88.73%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.7433	74.33%
CYP2D6 substrate	+	0.4442	44.42%
CYP3A4 inhibition	-	0.5665	56.65%
CYP2C9 inhibition	+	0.5129	51.29%
CYP2C19 inhibition	+	0.7627	76.27%
CYP2D6 inhibition	-	0.8221	82.21%
CYP1A2 inhibition	+	0.8712	87.12%
CYP2C8 inhibition	+	0.6097	60.97%
CYP inhibitory promiscuity	+	0.8715	87.15%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8908	89.08%
Carcinogenicity (trinary)	Danger	0.3522	35.22%
Eye corrosion	-	0.9885	98.85%
Eye irritation	+	0.6938	69.38%
Skin irritation	-	0.7828	78.28%
Skin corrosion	-	0.9779	97.79%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3675	36.75%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8825	88.25%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8060	80.60%
Acute Oral Toxicity (c)	III	0.4846	48.46%
Estrogen receptor binding	+	0.6524	65.24%
Androgen receptor binding	-	0.7458	74.58%
Thyroid receptor binding	+	0.7587	75.87%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6051	60.51%
PPAR gamma	+	0.6402	64.02%
Honey bee toxicity	-	0.8946	89.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5851	58.51%
Fish aquatic toxicity	+	0.9404	94.04%

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	95.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.20%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.85%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.51%	92.94%
CHEMBL2535	P11166	Glucose transporter	85.16%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.80%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%
CHEMBL3194	P02766	Transthyretin	80.52%	90.71%

Plants that contains it

• Pterocarpus santalinus

Cross-Links

• PubChem: 53354910
• NPASS: NPC160283
• LOTUS: LTS0209616
• wikiData: Q27135841