Ocophyllals B

Details

• Internal ID: 1e0131f3-8e34-4757-913b-3408097124f0
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 7-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-carbaldehyde
• SMILES (Canonical): CC1=C(OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C(=C3)OC)OC)OC
• SMILES (Isomeric): CC1=C(OC2=C1C=C(C=C2OC)C=O)C3=CC(=C(C(=C3)OC)OC)OC
• InChI: InChI=1S/C20H20O6/c1-11-14-6-12(10-21)7-15(22-2)19(14)26-18(11)13-8-16(23-3)20(25-5)17(9-13)24-4/h6-10H,1-5H3
• InChI Key: ABGNFLATGXMICB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 67.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• CHEMBL571617
• BDBM50303153

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8298	82.98%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7188	71.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	+	0.9733	97.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6727	67.27%
P-glycoprotein inhibitior	+	0.8878	88.78%
P-glycoprotein substrate	-	0.8215	82.15%
CYP3A4 substrate	+	0.5217	52.17%
CYP2C9 substrate	-	0.8249	82.49%
CYP2D6 substrate	-	0.7454	74.54%
CYP3A4 inhibition	+	0.6852	68.52%
CYP2C9 inhibition	+	0.5558	55.58%
CYP2C19 inhibition	+	0.8752	87.52%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	+	0.9467	94.67%
CYP2C8 inhibition	+	0.6732	67.32%
CYP inhibitory promiscuity	+	0.9200	92.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Warning	0.3857	38.57%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.5947	59.47%
Skin irritation	-	0.8051	80.51%
Skin corrosion	-	0.9851	98.51%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7685	76.85%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.8842	88.42%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6499	64.99%
Acute Oral Toxicity (c)	II	0.4649	46.49%
Estrogen receptor binding	+	0.9222	92.22%
Androgen receptor binding	-	0.5383	53.83%
Thyroid receptor binding	+	0.7877	78.77%
Glucocorticoid receptor binding	+	0.8732	87.32%
Aromatase binding	+	0.6690	66.90%
PPAR gamma	+	0.6812	68.12%
Honey bee toxicity	-	0.7572	75.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9696	96.96%

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	96.13%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.92%	98.11%
CHEMBL4302	P08183	P-glycoprotein 1	93.04%	92.98%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.74%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.26%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.73%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.12%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.00%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.44%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.86%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.05%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	80.73%	94.03%

Plants that contains it

• Ocotea macrophylla

Cross-Links

• PubChem: 44470606
• LOTUS: LTS0165163
• wikiData: Q104908604