Eriocatisin A

Details

• Internal ID: 855e6a1c-11bf-4ce8-ac8e-f68176074793
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: [(4S,5R,9R,10S,12R,14R,15R)-14,15-dihydroxy-5,9-dimethyl-13-methylidene-2-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl acetate
• InChI: InChI=1S/C22H32O5/c1-12-14-8-16-21(4)7-5-6-20(3,11-27-13(2)23)15(21)10-18(25)22(16,19(12)26)17(24)9-14/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17-,19-,20+,21-,22?/m1/s1
• InChI Key: BYVWPVXIWCZURJ-LKYQUMQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₅
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• RefChem:921118
• CHEMBL1641886

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9608	96.08%
Caco-2	-	0.5506	55.06%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7770	77.70%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.8674	86.74%
OATP1B3 inhibitior	+	0.8726	87.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6156	61.56%
BSEP inhibitior	-	0.5717	57.17%
P-glycoprotein inhibitior	-	0.6590	65.90%
P-glycoprotein substrate	-	0.7004	70.04%
CYP3A4 substrate	+	0.6638	66.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.6747	67.47%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.8952	89.52%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.8110	81.10%
CYP2C8 inhibition	-	0.5844	58.44%
CYP inhibitory promiscuity	-	0.8870	88.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7009	70.09%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.8801	88.01%
Skin irritation	+	0.5979	59.79%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4895	48.95%
Acute Oral Toxicity (c)	III	0.5880	58.80%
Estrogen receptor binding	+	0.7671	76.71%
Androgen receptor binding	+	0.6729	67.29%
Thyroid receptor binding	+	0.6128	61.28%
Glucocorticoid receptor binding	+	0.7047	70.47%
Aromatase binding	+	0.6993	69.93%
PPAR gamma	+	0.5439	54.39%
Honey bee toxicity	-	0.7834	78.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.55%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.74%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.88%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.42%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.31%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.13%	96.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.69%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.24%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.21%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.80%	92.62%
CHEMBL5028	O14672	ADAM10	80.53%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.47%	91.19%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 53321795
• LOTUS: LTS0103076
• wikiData: Q104949973