Buxamine 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	ef9cab9c-0f56-4850-b74b-414dbdb15289
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids
IUPAC Name	(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
SMILES (Canonical)	CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)N(C)C
SMILES (Isomeric)	C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N(C)C
InChI	InChI=1S/C28H48N2/c1-19(29(6)7)22-15-17-28(5)24-12-11-23-20(18-21(24)14-16-27(22,28)4)10-13-25(30(8)9)26(23,2)3/h14,18-19,22-25H,10-13,15-17H2,1-9H3/t19-,22+,23+,24+,25-,27+,28-/m0/s1
InChI Key	ZUILVKYUNYJWMV-JTRBZCFYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₈H₄₈N₂
Molecular Weight	412.70 g/mol
Exact Mass	412.381749540 g/mol
Topological Polar Surface Area (TPSA)	6.50 Å²
XlogP	6.40
Atomic LogP (AlogP)	6.39
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	3

Synonyms

Top

36127-40-9

CHEMBL1651047

CHEBI:70428

(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine

NSC672961

DTXSID60957546

BDBM50335591

NSC-672961

NCI60_025856

Q27138766

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	+	0.9770	97.70%
Caco-2	+	0.7061	70.61%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.3899	38.99%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7798	77.98%
P-glycoprotein inhibitior	-	0.4826	48.26%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6343	63.43%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	+	0.5150	51.50%
CYP3A4 inhibition	-	0.7445	74.45%
CYP2C9 inhibition	-	0.7814	78.14%
CYP2C19 inhibition	-	0.7963	79.63%
CYP2D6 inhibition	-	0.8728	87.28%
CYP1A2 inhibition	-	0.7887	78.87%
CYP2C8 inhibition	-	0.7465	74.65%
CYP inhibitory promiscuity	+	0.5099	50.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5604	56.04%
Eye corrosion	-	0.9649	96.49%
Eye irritation	-	0.9587	95.87%
Skin irritation	-	0.6629	66.29%
Skin corrosion	-	0.6646	66.46%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7970	79.70%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6666	66.66%
skin sensitisation	-	0.6992	69.92%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7124	71.24%
Acute Oral Toxicity (c)	III	0.6145	61.45%
Estrogen receptor binding	+	0.8626	86.26%
Androgen receptor binding	+	0.7369	73.69%
Thyroid receptor binding	+	0.7199	71.99%
Glucocorticoid receptor binding	+	0.7706	77.06%
Aromatase binding	+	0.6465	64.65%
PPAR gamma	+	0.5719	57.19%
Honey bee toxicity	-	0.7690	76.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	96.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.98%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.67%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.31%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.89%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	85.47%	90.17%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.20%	85.11%
CHEMBL1937	Q92769	Histone deacetylase 2	84.70%	94.75%
CHEMBL268	P43235	Cathepsin K	84.55%	96.85%
CHEMBL1871	P10275	Androgen Receptor	84.26%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.80%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	80.71%	95.93%

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.

Tanacetum cinerariifolium