Bugbanoside E

Details

• Internal ID: a3514347-c454-4923-85ae-7f4ee74ab01b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8R,12S,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
• SMILES (Canonical): CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C
• SMILES (Isomeric): C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C
• InChI: InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26-,27+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1
• InChI Key: UDOJTOJMVPPABO-AXXJFKBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₄O₁₀
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.37169792 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8871	88.71%
Caco-2	-	0.8449	84.49%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8217	82.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8070	80.70%
OATP1B3 inhibitior	+	0.9015	90.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6558	65.58%
BSEP inhibitior	+	0.7604	76.04%
P-glycoprotein inhibitior	+	0.7896	78.96%
P-glycoprotein substrate	+	0.6220	62.20%
CYP3A4 substrate	+	0.7280	72.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.8543	85.43%
CYP2C9 inhibition	-	0.6597	65.97%
CYP2C19 inhibition	-	0.8873	88.73%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8679	86.79%
CYP2C8 inhibition	+	0.6824	68.24%
CYP inhibitory promiscuity	-	0.9431	94.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6347	63.47%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9209	92.09%
Skin irritation	-	0.5372	53.72%
Skin corrosion	-	0.9318	93.18%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3977	39.77%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8745	87.45%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5460	54.60%
Acute Oral Toxicity (c)	III	0.4337	43.37%
Estrogen receptor binding	+	0.6883	68.83%
Androgen receptor binding	+	0.7620	76.20%
Thyroid receptor binding	-	0.5305	53.05%
Glucocorticoid receptor binding	+	0.7589	75.89%
Aromatase binding	+	0.7053	70.53%
PPAR gamma	+	0.6971	69.71%
Honey bee toxicity	-	0.6995	69.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.9852	98.52%

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	98.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.81%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.68%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.89%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.32%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.12%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.72%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.73%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.24%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.08%	95.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.75%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.45%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.30%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.88%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	83.50%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	83.48%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	83.15%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.53%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	81.22%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.62%	95.17%

Plants that contains it

• Actaea cimicifuga
• Actaea dahurica
• Actaea simplex

Cross-Links

• PubChem: 15894672
• NPASS: NPC130059
• LOTUS: LTS0040263
• wikiData: Q105270448