Viscidulin C

Details

• Internal ID: f3e31672-a22f-4972-9b24-0af22c9c7687
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: 7-hydroxy-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
• InChI: InChI=1S/C15H20O4/c1-6-4-9(16)11-7(2)14(17)18-13(11)12-8(6)5-10-15(12,3)19-10/h7-13,16H,1,4-5H2,2-3H3
• InChI Key: VHMXKQUYGYSNAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 35191-38-9
• Viscidulin C
• DTXSID20306814
• NSC-180027

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	-	0.5275	52.75%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5557	55.57%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8436	84.36%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9460	94.60%
P-glycoprotein inhibitior	-	0.8626	86.26%
P-glycoprotein substrate	-	0.7118	71.18%
CYP3A4 substrate	+	0.6394	63.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	+	0.5206	52.06%
CYP2C9 inhibition	-	0.9237	92.37%
CYP2C19 inhibition	-	0.8907	89.07%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.7678	76.78%
CYP2C8 inhibition	-	0.8998	89.98%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9525	95.25%
Carcinogenicity (trinary)	Non-required	0.5497	54.97%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9178	91.78%
Skin irritation	-	0.5491	54.91%
Skin corrosion	-	0.8494	84.94%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5766	57.66%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6712	67.12%
skin sensitisation	-	0.6563	65.63%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7078	70.78%
Acute Oral Toxicity (c)	II	0.3587	35.87%
Estrogen receptor binding	+	0.7645	76.45%
Androgen receptor binding	+	0.5289	52.89%
Thyroid receptor binding	+	0.6221	62.21%
Glucocorticoid receptor binding	+	0.6448	64.48%
Aromatase binding	-	0.5587	55.87%
PPAR gamma	-	0.7005	70.05%
Honey bee toxicity	-	0.7155	71.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9413	94.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.79%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.91%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.91%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.44%	97.79%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.75%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.58%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.52%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	82.94%	97.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.87%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.43%	95.89%

Plants that contains it

• Artemisia cana

Cross-Links

• PubChem: 301777
• LOTUS: LTS0194030
• wikiData: Q82054104