Gibellulin D

Details

• Internal ID: 4894c1a5-e23b-4a71-9681-6f7f6cb21c1b
• Taxonomy: Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
• IUPAC Name: 2-methoxy-4,8-dimethyldibenzo-p-dioxin-1,6-diol
• InChI: InChI=1S/C15H14O5/c1-7-4-9(16)14-11(5-7)19-15-12(17)10(18-3)6-8(2)13(15)20-14/h4-6,16-17H,1-3H3
• InChI Key: ZBCUDMHDXSANIY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 2-methoxy-4,8-dimethyldibenzo-p-dioxin-1,6-diol
• RefChem:143175
• CHEBI:215639

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9340	93.40%
Caco-2	+	0.7355	73.55%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6414	64.14%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.9680	96.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5736	57.36%
P-glycoprotein inhibitior	-	0.8253	82.53%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.5554	55.54%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	+	0.4053	40.53%
CYP3A4 inhibition	-	0.8513	85.13%
CYP2C9 inhibition	-	0.9380	93.80%
CYP2C19 inhibition	-	0.5087	50.87%
CYP2D6 inhibition	-	0.6372	63.72%
CYP1A2 inhibition	+	0.8285	82.85%
CYP2C8 inhibition	+	0.5342	53.42%
CYP inhibitory promiscuity	+	0.5750	57.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5347	53.47%
Eye corrosion	-	0.9822	98.22%
Eye irritation	+	0.9223	92.23%
Skin irritation	-	0.7217	72.17%
Skin corrosion	-	0.9696	96.96%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6423	64.23%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8947	89.47%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7830	78.30%
Acute Oral Toxicity (c)	III	0.4826	48.26%
Estrogen receptor binding	+	0.7874	78.74%
Androgen receptor binding	-	0.5733	57.33%
Thyroid receptor binding	+	0.7028	70.28%
Glucocorticoid receptor binding	+	0.6724	67.24%
Aromatase binding	+	0.7012	70.12%
PPAR gamma	+	0.7188	71.88%
Honey bee toxicity	-	0.8570	85.70%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7815	78.15%

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	96.07%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.28%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.15%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.67%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.34%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.75%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.21%	99.15%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.96%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.26%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.05%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684033
• LOTUS: LTS0232432
• wikiData: Q105370473