Subvirensic acid

Details

• Internal ID: 6300a7ee-c3cf-4cb8-9c3b-592928d148df
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
• InChI: InChI=1S/C17H12O8/c1-6-3-9(19)8(5-18)15-12(6)17(23)24-11-4-10(20)13(16(21)22)7(2)14(11)25-15/h3-5,19-20H,1-2H3,(H,21,22)
• InChI Key: IWEKVPNPKFDCHP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₈
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.05321734 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8795	87.95%
Caco-2	+	0.5622	56.22%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6024	60.24%
OATP2B1 inhibitior	+	0.5628	56.28%
OATP1B1 inhibitior	-	0.3974	39.74%
OATP1B3 inhibitior	-	0.3958	39.58%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7349	73.49%
P-glycoprotein inhibitior	-	0.8817	88.17%
P-glycoprotein substrate	-	0.9234	92.34%
CYP3A4 substrate	-	0.5206	52.06%
CYP2C9 substrate	+	0.7609	76.09%
CYP2D6 substrate	-	0.8969	89.69%
CYP3A4 inhibition	-	0.8165	81.65%
CYP2C9 inhibition	-	0.6867	68.67%
CYP2C19 inhibition	-	0.8908	89.08%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.9015	90.15%
CYP2C8 inhibition	+	0.4658	46.58%
CYP inhibitory promiscuity	-	0.8409	84.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.6467	64.67%
Eye corrosion	-	0.9888	98.88%
Eye irritation	+	0.9034	90.34%
Skin irritation	-	0.5783	57.83%
Skin corrosion	-	0.8986	89.86%
Ames mutagenesis	-	0.6014	60.14%
Human Ether-a-go-go-Related Gene inhibition	-	0.6533	65.33%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.8140	81.40%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7368	73.68%
Acute Oral Toxicity (c)	II	0.4336	43.36%
Estrogen receptor binding	+	0.8270	82.70%
Androgen receptor binding	+	0.6506	65.06%
Thyroid receptor binding	-	0.7271	72.71%
Glucocorticoid receptor binding	-	0.5412	54.12%
Aromatase binding	-	0.5548	55.48%
PPAR gamma	+	0.5381	53.81%
Honey bee toxicity	-	0.9423	94.23%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9764	97.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.42%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.38%	98.11%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.16%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.58%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.13%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.82%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.50%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.07%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.00%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.59%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.80%	94.42%
CHEMBL3194	P02766	Transthyretin	80.03%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101208543
• LOTUS: LTS0233875
• wikiData: Q104169192