Conchosin A

Details

• Internal ID: 9fd5a107-db23-4a42-9496-8f1dfb7d0c47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
• IUPAC Name: (1S,2R,6S,9R,12R,15R)-15-hydroxy-1-methyl-5-methylidene-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadecane-4,14-dione
• InChI: InChI=1S/C15H18O5/c1-7-9-4-3-8-6-19-11-5-10(16)14(2,15(8,11)18)12(9)20-13(7)17/h8-9,11-12,18H,1,3-6H2,2H3/t8-,9+,11-,12-,14+,15+/m1/s1
• InChI Key: FMMLMVQJDDLENY-IUYSZMJMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 28625-28-7
• C09363
• (1S,2R,6S,9R,12R,15R)-15-hydroxy-1-methyl-5-methylidene-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadecane-4,14-dione
• AC1L9CE5
• CHEBI:3850
• DTXSID20331762
• Q27106211

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9716	97.16%
Caco-2	+	0.5066	50.66%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8157	81.57%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8910	89.10%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5386	53.86%
BSEP inhibitior	-	0.9444	94.44%
P-glycoprotein inhibitior	-	0.8830	88.30%
P-glycoprotein substrate	-	0.7098	70.98%
CYP3A4 substrate	+	0.5911	59.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8903	89.03%
CYP3A4 inhibition	-	0.9524	95.24%
CYP2C9 inhibition	-	0.8458	84.58%
CYP2C19 inhibition	-	0.8761	87.61%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.6510	65.10%
CYP2C8 inhibition	-	0.7718	77.18%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5252	52.52%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.8929	89.29%
Skin irritation	-	0.5773	57.73%
Skin corrosion	-	0.8939	89.39%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7747	77.47%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8540	85.40%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6934	69.34%
Acute Oral Toxicity (c)	III	0.4394	43.94%
Estrogen receptor binding	+	0.8515	85.15%
Androgen receptor binding	+	0.6030	60.30%
Thyroid receptor binding	-	0.5963	59.63%
Glucocorticoid receptor binding	+	0.5994	59.94%
Aromatase binding	+	0.7022	70.22%
PPAR gamma	+	0.5554	55.54%
Honey bee toxicity	-	0.8654	86.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9706	97.06%

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	96.19%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.36%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.00%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.20%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.60%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	85.24%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.96%	97.25%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.67%	85.11%

Plants that contains it

• Parthenium confertum
• Parthenium hysterophorus

Cross-Links

• PubChem: 442183
• LOTUS: LTS0011149
• wikiData: Q27106211