Excisanin A

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	b6d191fc-61d0-4e58-bd44-af609cd12d87
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name	(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILES (Canonical)	CC1(CCC(C2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)O)C
SMILES (Isomeric)	C[C@@]12[C@H](CCC([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O
InChI	InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1
InChI Key	NFENNPKUXFGPST-WEMBNSTNSA-N
Popularity	7 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₀H₃₀O₅
Molecular Weight	350.40 g/mol
Exact Mass	350.20932405 g/mol
Topological Polar Surface Area (TPSA)	98.00 Å²
XlogP	0.90
Atomic LogP (AlogP)	1.04
H-Bond Acceptor	5
H-Bond Donor	4
Rotatable Bonds	0

Synonyms

Top

78536-37-5

CHEMBL480677

(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

AKOS040761723

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9908	99.08%
Caco-2	-	0.5350	53.50%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	-	0.3652	36.52%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6071	60.71%
BSEP inhibitior	-	0.9371	93.71%
P-glycoprotein inhibitior	-	0.7699	76.99%
P-glycoprotein substrate	-	0.7527	75.27%
CYP3A4 substrate	+	0.6196	61.96%
CYP2C9 substrate	-	0.7954	79.54%
CYP2D6 substrate	-	0.7970	79.70%
CYP3A4 inhibition	-	0.8030	80.30%
CYP2C9 inhibition	-	0.6930	69.30%
CYP2C19 inhibition	-	0.8065	80.65%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.8146	81.46%
CYP2C8 inhibition	-	0.8313	83.13%
CYP inhibitory promiscuity	-	0.8626	86.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6171	61.71%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9201	92.01%
Skin irritation	+	0.5875	58.75%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6599	65.99%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	-	0.6639	66.39%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5424	54.24%
Acute Oral Toxicity (c)	I	0.7077	70.77%
Estrogen receptor binding	+	0.7864	78.64%
Androgen receptor binding	-	0.4874	48.74%
Thyroid receptor binding	+	0.6945	69.45%
Glucocorticoid receptor binding	+	0.7719	77.19%
Aromatase binding	+	0.6957	69.57%
PPAR gamma	-	0.5085	50.85%
Honey bee toxicity	-	0.8179	81.79%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.99%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.89%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.87%	96.38%
CHEMBL2581	P07339	Cathepsin D	86.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.29%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.50%	94.45%
CHEMBL1871	P10275	Androgen Receptor	81.19%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.69%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.61%	93.04%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.