Rubralide B

Details

• Internal ID: b91ee93e-0eb9-45c0-b636-b07a7caf58b8
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 3,4,6-trihydroxy-1-oxo-3H-2-benzofuran-5-carbaldehyde
• InChI: InChI=1S/C9H6O6/c10-2-4-5(11)1-3-6(7(4)12)9(14)15-8(3)13/h1-2,9,11-12,14H
• InChI Key: DSGMNZPWOONSDF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆O₆
• Molecular Weight: 210.14 g/mol
• Exact Mass: 210.01643791 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.07
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9576	95.76%
Caco-2	-	0.8350	83.50%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6727	67.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3204	32.04%
OATP1B3 inhibitior	+	0.8586	85.86%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9778	97.78%
P-glycoprotein inhibitior	-	0.9640	96.40%
P-glycoprotein substrate	-	0.9523	95.23%
CYP3A4 substrate	-	0.5784	57.84%
CYP2C9 substrate	-	0.5815	58.15%
CYP2D6 substrate	-	0.8583	85.83%
CYP3A4 inhibition	-	0.8693	86.93%
CYP2C9 inhibition	-	0.7170	71.70%
CYP2C19 inhibition	-	0.8756	87.56%
CYP2D6 inhibition	-	0.9658	96.58%
CYP1A2 inhibition	-	0.7196	71.96%
CYP2C8 inhibition	-	0.8820	88.20%
CYP inhibitory promiscuity	-	0.8514	85.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.6513	65.13%
Eye corrosion	-	0.9278	92.78%
Eye irritation	+	0.9695	96.95%
Skin irritation	+	0.6648	66.48%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	+	0.6346	63.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.9140	91.40%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6687	66.87%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6388	63.88%
Acute Oral Toxicity (c)	III	0.3962	39.62%
Estrogen receptor binding	-	0.5747	57.47%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5734	57.34%
Glucocorticoid receptor binding	-	0.4655	46.55%
Aromatase binding	-	0.8161	81.61%
PPAR gamma	-	0.5370	53.70%
Honey bee toxicity	-	0.8835	88.35%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9315	93.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.71%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.47%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.62%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.26%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.62%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.35%	93.40%
CHEMBL3194	P02766	Transthyretin	80.05%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102516030
• LOTUS: LTS0013029
• wikiData: Q77310858