Cassaidine

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	b7a38f0a-b6fc-429b-9f6f-32ac599e651f
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name	2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate
SMILES (Canonical)	CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2O)(C)C)O)C
SMILES (Isomeric)	C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C
InChI	InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1
InChI Key	JKPVSFQJGXEMSU-CHEGSHICSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₄H₄₁NO₄
Molecular Weight	407.60 g/mol
Exact Mass	407.30355879 g/mol
Topological Polar Surface Area (TPSA)	70.00 Å²
XlogP	3.40
Atomic LogP (AlogP)	3.25
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	4

Synonyms

Top

Cassaidine [MI]

26296-41-3

UNII-5KJ90W8Y3M

5KJ90W8Y3M

Acetic acid, 2-((1R,4aS,4bR,7S,8aR,10S,10aS)-dodecahydro-7,10-dihydroxy-1,4b,8,8-tetramethyl-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (2E)-

8beta-Podocarpane-delta13,alpha-acetic acid, 3beta,7beta-dihydroxy-14alpha-methyl-, 2-(dimethylamino)ethyl ester, (E)-

2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate

C08669

CHEBI:3453

DTXSID40415098

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9212	92.12%
Caco-2	+	0.5603	56.03%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7574	75.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8824	88.24%
OATP1B3 inhibitior	+	0.9046	90.46%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8880	88.80%
P-glycoprotein inhibitior	-	0.5943	59.43%
P-glycoprotein substrate	-	0.7100	71.00%
CYP3A4 substrate	+	0.7406	74.06%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8134	81.34%
CYP3A4 inhibition	-	0.7191	71.91%
CYP2C9 inhibition	-	0.7899	78.99%
CYP2C19 inhibition	-	0.8968	89.68%
CYP2D6 inhibition	-	0.8024	80.24%
CYP1A2 inhibition	-	0.9050	90.50%
CYP2C8 inhibition	-	0.7975	79.75%
CYP inhibitory promiscuity	-	0.9092	90.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5899	58.99%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9558	95.58%
Skin irritation	-	0.7179	71.79%
Skin corrosion	-	0.9188	91.88%
Ames mutagenesis	-	0.7708	77.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7067	70.67%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.8245	82.45%
skin sensitisation	-	0.7847	78.47%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.9438	94.38%
Acute Oral Toxicity (c)	III	0.6745	67.45%
Estrogen receptor binding	+	0.6653	66.53%
Androgen receptor binding	+	0.7537	75.37%
Thyroid receptor binding	+	0.6761	67.61%
Glucocorticoid receptor binding	+	0.7678	76.78%
Aromatase binding	+	0.5523	55.23%
PPAR gamma	-	0.5595	55.95%
Honey bee toxicity	-	0.7621	76.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9275	92.75%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.41%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	95.84%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	92.80%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.46%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.20%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.67%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.37%	97.25%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.76%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	84.61%	94.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.58%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.29%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.09%	100.00%
CHEMBL5028	O14672	ADAM10	84.06%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.94%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.88%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.32%	95.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.88%	85.11%
CHEMBL204	P00734	Thrombin	82.04%	96.01%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.77%	85.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.62%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.56%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.43%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.29%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.64%	89.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.15%	89.67%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.07%	86.67%

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.

Casimiroa edulis

Erythrophleum coumingo

Erythrophleum ivorense

Erythrophleum suaveolens