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Holothurin A

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 276776d0-ca55-4ec1-918f-65792d3cae1a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name sodium [(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5;/h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-;/m1./s1
InChI Key KXDQPKMJSMCBEY-VOFJYVFSSA-M
Popularity 22 references in papers

Physical and Chemical Properties

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Molecular Formula C54H85NaO27S
Molecular Weight 1221.30 g/mol
Exact Mass 1220.48966289 g/mol
Topological Polar Surface Area (TPSA) 416.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -5.60
H-Bond Acceptor 27
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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38-26-6
1EV65QT62C
DTXSID601018905
RefChem:146663
DTXCID101476920
11-keto-boswellic Acid
UNII-1EV65QT62C
SCHEMBL241238
GLXC-23794
HY-118925
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Holothurin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8315 83.15%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5183 51.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8078 80.78%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9642 96.42%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.7387 73.87%
CYP3A4 substrate + 0.7528 75.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8632 86.32%
CYP3A4 inhibition - 0.7414 74.14%
CYP2C9 inhibition - 0.7170 71.70%
CYP2C19 inhibition - 0.6725 67.25%
CYP2D6 inhibition - 0.8607 86.07%
CYP1A2 inhibition - 0.7082 70.82%
CYP2C8 inhibition + 0.7745 77.45%
CYP inhibitory promiscuity - 0.8787 87.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.5245 52.45%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.7510 75.10%
Skin corrosion - 0.9122 91.22%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7227 72.27%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6512 65.12%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8251 82.51%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.7602 76.02%
Androgen receptor binding + 0.7690 76.90%
Thyroid receptor binding + 0.6569 65.69%
Glucocorticoid receptor binding + 0.7891 78.91%
Aromatase binding + 0.6724 67.24%
PPAR gamma + 0.8181 81.81%
Honey bee toxicity - 0.6012 60.12%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9863 98.63%

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 98.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.18% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 95.71% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.71% 94.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 93.37% 95.83%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.28% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.96% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.47% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.16% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.11% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.28% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.04% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.98% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.63% 91.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.70% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.90% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.71% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.29% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.64% 92.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.03% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.83% 95.89%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 81.99% 92.38%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.69% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 23675050
NPASS NPC115155