Fasciculol E

Details

• Internal ID: 72cd9cb3-bda6-4bbd-b943-53e06cf591d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
• InChI: InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/t22-,23+,26+,27-,28+,29-,33-,36?,37+,38-,39-/m0/s1
• InChI Key: XCIUFBDNARZOSJ-QJMSLSFKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₅NO₁₁
• Molecular Weight: 723.90 g/mol
• Exact Mass: 723.45576189 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8968	89.68%
Caco-2	-	0.8500	85.00%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8115	81.15%
OATP2B1 inhibitior	-	0.5771	57.71%
OATP1B1 inhibitior	+	0.8320	83.20%
OATP1B3 inhibitior	+	0.9083	90.83%
MATE1 inhibitior	-	0.8854	88.54%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8079	80.79%
P-glycoprotein inhibitior	+	0.7518	75.18%
P-glycoprotein substrate	+	0.7660	76.60%
CYP3A4 substrate	+	0.7290	72.90%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	-	0.9408	94.08%
CYP2C9 inhibition	-	0.7992	79.92%
CYP2C19 inhibition	-	0.8161	81.61%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.8687	86.87%
CYP2C8 inhibition	+	0.6435	64.35%
CYP inhibitory promiscuity	-	0.8016	80.16%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5554	55.54%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.7202	72.02%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4324	43.24%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.6951	69.51%
skin sensitisation	-	0.8588	85.88%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5884	58.84%
Acute Oral Toxicity (c)	III	0.6211	62.11%
Estrogen receptor binding	+	0.7722	77.22%
Androgen receptor binding	+	0.7407	74.07%
Thyroid receptor binding	+	0.5396	53.96%
Glucocorticoid receptor binding	+	0.7351	73.51%
Aromatase binding	+	0.7026	70.26%
PPAR gamma	+	0.6902	69.02%
Honey bee toxicity	-	0.6661	66.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9169	91.69%

Targets

Proven Targets:

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	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.28%	97.25%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.40%	95.71%
CHEMBL4040	P28482	MAP kinase ERK2	93.34%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.50%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.18%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.84%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.78%	94.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	87.36%	80.00%
CHEMBL233	P35372	Mu opioid receptor	87.21%	97.93%
CHEMBL340	P08684	Cytochrome P450 3A4	87.16%	91.19%
CHEMBL2664	P23526	Adenosylhomocysteinase	87.07%	86.67%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.14%	98.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.05%	91.07%
CHEMBL2996	Q05655	Protein kinase C delta	85.92%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.75%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.64%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.58%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.50%	91.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.48%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.14%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.03%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.73%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.39%	98.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.76%	89.05%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.72%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.32%	93.56%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.98%	95.36%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.75%	99.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.74%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.69%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.54%	95.56%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.33%	89.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.03%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72715745
• LOTUS: LTS0263210
• wikiData: Q104396298