Paucinervin C

Details

• Internal ID: 26b48d41-5341-4a9c-996b-1dc984e6a7c3
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 9,9-dimethyl-3,8,20-trioxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7(12),10,14(19),15,17-octaen-18-ol
• InChI: InChI=1S/C19H14O4/c1-19(2)8-6-11-14-10-4-3-5-13(20)16(10)22-18(14)17-12(7-9-21-17)15(11)23-19/h3-9,20H,1-2H3
• InChI Key: ZSMMKJRUHRQXAJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄O₄
• Molecular Weight: 306.30 g/mol
• Exact Mass: 306.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.70 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.22
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL1254022

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	-	0.5538	55.38%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7390	73.90%
OATP2B1 inhibitior	-	0.8647	86.47%
OATP1B1 inhibitior	+	0.9111	91.11%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6128	61.28%
P-glycoprotein inhibitior	+	0.5962	59.62%
P-glycoprotein substrate	-	0.5935	59.35%
CYP3A4 substrate	+	0.5978	59.78%
CYP2C9 substrate	-	0.6007	60.07%
CYP2D6 substrate	-	0.7351	73.51%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.5297	52.97%
CYP2C19 inhibition	+	0.5275	52.75%
CYP2D6 inhibition	-	0.6071	60.71%
CYP1A2 inhibition	+	0.7099	70.99%
CYP2C8 inhibition	+	0.6156	61.56%
CYP inhibitory promiscuity	+	0.7044	70.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4031	40.31%
Eye corrosion	-	0.9862	98.62%
Eye irritation	+	0.5639	56.39%
Skin irritation	-	0.6873	68.73%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4303	43.03%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5314	53.14%
skin sensitisation	-	0.6055	60.55%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6722	67.22%
Acute Oral Toxicity (c)	III	0.5472	54.72%
Estrogen receptor binding	+	0.9428	94.28%
Androgen receptor binding	+	0.6401	64.01%
Thyroid receptor binding	+	0.7940	79.40%
Glucocorticoid receptor binding	+	0.9363	93.63%
Aromatase binding	+	0.8820	88.20%
PPAR gamma	+	0.8928	89.28%
Honey bee toxicity	-	0.7904	79.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9444	94.44%

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	98.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.10%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.36%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.30%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.69%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	84.84%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.28%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.73%	93.56%

Plants that contains it

• Garcinia paucinervis

Cross-Links

• PubChem: 52943692
• LOTUS: LTS0033314
• wikiData: Q105382590