Altissimanin E

Details

• Internal ID: 9d41d678-7837-40df-9a69-3f884f1d0de1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(3S,4S,6S)-2,3-dihydroxy-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-4-yl] 3-[(3R,3aS,5aS,6R,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
• SMILES (Canonical): CC(CC(C(C(C)(C)O)O)OC(=O)CCC1(C2CCC3(C(CCC3(C2CCC1C(=C)C)C)C4(CCC(O4)C(C)(C)O)C)C)C)C5CCC6(C5(CCC7C6=CCC8C7(CCC(=O)C8(C)C)C)C)C
• SMILES (Isomeric): C[C@@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)CC[C@@]1([C@H]2CC[C@]3([C@@H](CC[C@@]3([C@@H]2CC[C@H]1C(=C)C)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C)[C@@H]5CC[C@]6([C@]5(CC[C@H]7C6=CC[C@@H]8[C@@]7(CCC(=O)C8(C)C)C)C)C
• InChI: InChI=1S/C60H98O7/c1-36(2)38-17-18-42-40(23-32-59(15)46(24-33-58(42,59)14)60(16)34-26-48(67-60)52(6,7)64)54(38,10)29-27-49(62)66-44(50(63)53(8,9)65)35-37(3)39-21-30-57(13)43-19-20-45-51(4,5)47(61)25-28-55(45,11)41(43)22-31-56(39,57)12/h19,37-42,44-46,48,50,63-65H,1,17-18,20-35H2,2-16H3/t37-,38-,39-,40-,41-,42+,44-,45-,46+,48+,50-,54-,55+,56-,57+,58+,59-,60-/m0/s1
• InChI Key: IMLBNKDITLBJFG-FBPSSCSWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₈O₇
• Molecular Weight: 931.40 g/mol
• Exact Mass: 930.73125546 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 13.50
• Atomic LogP (AlogP): 13.16
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	-	0.8559	85.59%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7995	79.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8155	81.55%
OATP1B3 inhibitior	-	0.5420	54.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9460	94.60%
P-glycoprotein inhibitior	+	0.7537	75.37%
P-glycoprotein substrate	+	0.7632	76.32%
CYP3A4 substrate	+	0.7541	75.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	+	0.5509	55.09%
CYP2C9 inhibition	-	0.5730	57.30%
CYP2C19 inhibition	-	0.6448	64.48%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.6343	63.43%
CYP2C8 inhibition	+	0.7959	79.59%
CYP inhibitory promiscuity	-	0.8240	82.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5601	56.01%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9014	90.14%
Skin irritation	+	0.5098	50.98%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6609	66.09%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6783	67.83%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7187	71.87%
Acute Oral Toxicity (c)	I	0.5004	50.04%
Estrogen receptor binding	+	0.7489	74.89%
Androgen receptor binding	+	0.7665	76.65%
Thyroid receptor binding	+	0.5927	59.27%
Glucocorticoid receptor binding	+	0.7551	75.51%
Aromatase binding	+	0.6466	64.66%
PPAR gamma	+	0.7821	78.21%
Honey bee toxicity	-	0.6154	61.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.32%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.08%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.28%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.87%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.39%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.18%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.91%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.04%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.10%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.52%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.25%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.08%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.15%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.82%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.75%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	83.52%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.29%	96.61%
CHEMBL5028	O14672	ADAM10	83.24%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.42%	82.69%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.19%	98.33%
CHEMBL1871	P10275	Androgen Receptor	81.76%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.91%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.85%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.80%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.20%	91.07%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.17%	97.33%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 102194947
• NPASS: NPC44007