Plagiochin A

Details

• Internal ID: c66a639f-b491-47bf-a3bc-fb6b3d99c02c
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3(29),4,6,10(15),11,13,16,18,20,24,27-dodecaene-4,5,12,18-tetrol
• InChI: InChI=1S/C29H26O6/c1-34-27-15-20-6-2-17-4-9-22(10-5-17)35-28-13-18(12-26(32)29(28)33)3-7-19-14-21(30)8-11-23(19)24(20)16-25(27)31/h4-5,8-16,30-33H,2-3,6-7H2,1H3
• InChI Key: SCQPEFQHXAMCCD-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₆O₆
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.17293854 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.86
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• 19-methoxy-2-oxapentacyclo(22.2.2.13,7.010,15.016,21)nonacosa-1(26),3(29),4,6,10(15),11,13,16,18,20,24,27-dodecaene-4,5,12,18-tetrol
• 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3(29),4,6,10(15),11,13,16,18,20,24,27-dodecaene-4,5,12,18-tetrol
• RefChem:174669
• 112923-41-8
• CHEMBL516555

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8276	82.76%
Caco-2	-	0.7433	74.33%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7616	76.16%
OATP2B1 inhibitior	-	0.5732	57.32%
OATP1B1 inhibitior	+	0.8526	85.26%
OATP1B3 inhibitior	+	0.9905	99.05%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9185	91.85%
P-glycoprotein inhibitior	+	0.8817	88.17%
P-glycoprotein substrate	-	0.5536	55.36%
CYP3A4 substrate	+	0.6400	64.00%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	+	0.4386	43.86%
CYP3A4 inhibition	-	0.8971	89.71%
CYP2C9 inhibition	-	0.5932	59.32%
CYP2C19 inhibition	+	0.5340	53.40%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	+	0.8779	87.79%
CYP2C8 inhibition	+	0.7641	76.41%
CYP inhibitory promiscuity	-	0.5456	54.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4939	49.39%
Eye corrosion	-	0.9696	96.96%
Eye irritation	-	0.6640	66.40%
Skin irritation	-	0.6010	60.10%
Skin corrosion	-	0.8730	87.30%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9119	91.19%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8218	82.18%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6419	64.19%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6519	65.19%
Acute Oral Toxicity (c)	III	0.6441	64.41%
Estrogen receptor binding	+	0.8783	87.83%
Androgen receptor binding	+	0.8674	86.74%
Thyroid receptor binding	+	0.5989	59.89%
Glucocorticoid receptor binding	+	0.7390	73.90%
Aromatase binding	+	0.5877	58.77%
PPAR gamma	+	0.8008	80.08%
Honey bee toxicity	-	0.8967	89.67%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6551	65.51%
Fish aquatic toxicity	+	0.8151	81.51%

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	99.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.32%	89.62%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.94%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.80%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	90.32%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.05%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.60%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.86%	90.00%
CHEMBL3194	P02766	Transthyretin	88.57%	90.71%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	87.84%	82.67%
CHEMBL242	Q92731	Estrogen receptor beta	87.47%	98.35%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.89%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.60%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.17%	92.94%
CHEMBL2056	P21728	Dopamine D1 receptor	84.29%	91.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.17%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.46%	95.89%
CHEMBL2535	P11166	Glucose transporter	80.86%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.63%	89.50%

Plants that contains it

• Plagiochila sciophila

Cross-Links

• PubChem: 10073430
• LOTUS: LTS0226119
• wikiData: Q105250358