Isoplagiochin B

Details

• Internal ID: 3111846c-9b87-432b-a27e-c8107755f90b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (7Z)-14-oxapentacyclo[21.3.1.12,6.19,13.015,20]nonacosa-1(26),2,4,6(29),7,9(28),10,12,15(20),16,18,23(27),24-tridecaene-3,18,19,26-tetrol
• SMILES (Canonical): C1CC2=C(C=CC(=C2O)O)OC3=CC=CC(=C3)C=CC4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O
• SMILES (Isomeric): C1CC2=C(C=CC(=C2O)O)OC3=CC=CC(=C3)/C=C\C4=CC(=C(C=C4)O)C5=C(C=CC1=C5)O
• InChI: InChI=1S/C28H22O5/c29-24-10-7-18-5-4-17-2-1-3-20(14-17)33-27-13-12-26(31)28(32)21(27)9-6-19-8-11-25(30)23(16-19)22(24)15-18/h1-5,7-8,10-16,29-32H,6,9H2/b5-4-
• InChI Key: VJVIVKRBECFLNS-PLNGDYQASA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂O₅
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.14672380 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.24
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• CHEMBL517586

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8809	88.09%
Caco-2	-	0.7912	79.12%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6669	66.69%
OATP2B1 inhibitior	-	0.5622	56.22%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9831	98.31%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7499	74.99%
P-glycoprotein inhibitior	+	0.6457	64.57%
P-glycoprotein substrate	-	0.7673	76.73%
CYP3A4 substrate	+	0.5290	52.90%
CYP2C9 substrate	+	0.7861	78.61%
CYP2D6 substrate	-	0.7024	70.24%
CYP3A4 inhibition	-	0.8567	85.67%
CYP2C9 inhibition	+	0.6433	64.33%
CYP2C19 inhibition	-	0.5919	59.19%
CYP2D6 inhibition	-	0.8970	89.70%
CYP1A2 inhibition	+	0.7308	73.08%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6401	64.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4771	47.71%
Eye corrosion	-	0.9736	97.36%
Eye irritation	+	0.6314	63.14%
Skin irritation	-	0.5315	53.15%
Skin corrosion	-	0.8776	87.76%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8245	82.45%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5132	51.32%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6337	63.37%
Acute Oral Toxicity (c)	III	0.4986	49.86%
Estrogen receptor binding	+	0.9213	92.13%
Androgen receptor binding	+	0.9355	93.55%
Thyroid receptor binding	+	0.6652	66.52%
Glucocorticoid receptor binding	+	0.7954	79.54%
Aromatase binding	+	0.7064	70.64%
PPAR gamma	+	0.8856	88.56%
Honey bee toxicity	-	0.9248	92.48%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9571	95.71%

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	98.75%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.71%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.13%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.89%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.16%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.06%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.97%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.32%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%
CHEMBL5145	P15056	Serine/threonine-protein kinase B-raf	81.43%	97.90%
CHEMBL3401	O75469	Pregnane X receptor	80.07%	94.73%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	80.00%	96.42%

Plants that contains it

• Plagiochila fruticosa

Cross-Links

• PubChem: 44134469
• LOTUS: LTS0181304
• wikiData: Q105287538