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Fasciculic acid E

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d3b27ded-69dd-4c86-a68d-9d622663d844
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)O)OC(=O)CC(C)(CC(=O)NCC(=O)O)O)C)O)C)C
SMILES (Isomeric) C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CCC4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)CC(C)(CC(=O)NCC(=O)O)O)C)O)C)C
InChI InChI=1S/C38H63NO10/c1-21(10-13-27(40)34(4,5)47)22-14-15-37(8)23-11-12-26-33(2,3)32(46)25(17-36(26,7)24(23)16-28(41)38(22,37)9)49-31(45)19-35(6,48)18-29(42)39-20-30(43)44/h21-22,25-28,32,40-41,46-48H,10-20H2,1-9H3,(H,39,42)(H,43,44)/t21-,22-,25-,26?,27-,28+,32+,35?,36-,37+,38+/m1/s1
InChI Key LILVUFKXDGZLEC-VUSFHJTISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H63NO10
Molecular Weight 693.90 g/mol
Exact Mass 693.44519721 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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2-[[5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid
2-((5-(((2R,3R,10S,12S,13R,14S,17R)-17-((2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-2-yl)oxy)-3-hydroxy-3-methyl-5-oxopentanoyl)amino)acetic acid
RefChem:139989
CHEBI:210800

2D Structure

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2D Structure of Fasciculic acid E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9277 92.77%
Caco-2 - 0.8454 84.54%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7927 79.27%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8156 81.56%
OATP1B3 inhibitior + 0.8932 89.32%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7462 74.62%
P-glycoprotein inhibitior + 0.7372 73.72%
P-glycoprotein substrate + 0.6847 68.47%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 0.8114 81.14%
CYP2D6 substrate - 0.8738 87.38%
CYP3A4 inhibition - 0.9499 94.99%
CYP2C9 inhibition - 0.7813 78.13%
CYP2C19 inhibition - 0.8079 80.79%
CYP2D6 inhibition - 0.9161 91.61%
CYP1A2 inhibition - 0.8651 86.51%
CYP2C8 inhibition + 0.6257 62.57%
CYP inhibitory promiscuity - 0.7119 71.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5876 58.76%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9133 91.33%
Skin irritation - 0.6939 69.39%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5971 59.71%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8577 85.77%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7205 72.05%
Acute Oral Toxicity (c) III 0.6194 61.94%
Estrogen receptor binding + 0.6733 67.33%
Androgen receptor binding + 0.7344 73.44%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7180 71.80%
Aromatase binding + 0.6966 69.66%
PPAR gamma + 0.6594 65.94%
Honey bee toxicity - 0.7062 70.62%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9685 96.85%

Targets

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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
CHEMBL2581 P07339 Cathepsin D 99.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.77% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.00% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.87% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.27% 95.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.49% 85.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.30% 96.47%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 87.23% 99.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.04% 93.56%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 86.71% 95.42%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.21% 98.05%
CHEMBL5028 O14672 ADAM10 85.99% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.90% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.88% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.37% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.12% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.61% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.22% 95.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.77% 94.23%
CHEMBL233 P35372 Mu opioid receptor 82.40% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.31% 99.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.16% 94.66%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.13% 95.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.61% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.02% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.80% 80.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.50% 99.23%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 139585822
LOTUS LTS0214561
wikiData Q77492539