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DS-Penaustroside B

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 e1d0d037-2ae3-44fb-a126-d09bffeaf6fd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,8S,10S,13R,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-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-4-hydroxy-6-methyloxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H98O24/c1-26(2)12-11-18-59(9,72)35-16-21-57(7)29-13-14-34-55(4,5)36(17-19-56(34,6)28(29)15-20-58(35,57)8)79-53-48(38(65)31(63)25-75-53)83-54-49(82-50-41(68)37(64)30(62)24-74-50)42(69)45(27(3)76-54)80-52-44(71)47(40(67)33(23-61)78-52)81-51-43(70)46(73-10)39(66)32(22-60)77-51/h15,27,29-54,60-72H,1,11-14,16-25H2,2-10H3/t27-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54+,56-,57+,58-,59+/m1/s1
InChI Key SISUGQHDWWHKGJ-CVLVKPHKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C59H98O24
Molecular Weight 1191.40 g/mol
Exact Mass 1190.64480399 g/mol
Topological Polar Surface Area (TPSA) 365.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.47
H-Bond Acceptor 24
H-Bond Donor 13
Rotatable Bonds 18

Synonyms

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CHEMBL502118

2D Structure

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2D Structure of DS-Penaustroside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7215 72.15%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7068 70.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7992 79.92%
OATP1B3 inhibitior + 0.8067 80.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9019 90.19%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.6517 65.17%
CYP3A4 substrate + 0.7384 73.84%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9320 93.20%
CYP2C9 inhibition - 0.8456 84.56%
CYP2C19 inhibition - 0.8664 86.64%
CYP2D6 inhibition - 0.9345 93.45%
CYP1A2 inhibition - 0.8932 89.32%
CYP2C8 inhibition + 0.7962 79.62%
CYP inhibitory promiscuity - 0.9502 95.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6220 62.20%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.6082 60.82%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8032 80.32%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7511 75.11%
skin sensitisation - 0.8801 88.01%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.9011 90.11%
Acute Oral Toxicity (c) III 0.5047 50.47%
Estrogen receptor binding + 0.8180 81.80%
Androgen receptor binding + 0.7493 74.93%
Thyroid receptor binding + 0.5782 57.82%
Glucocorticoid receptor binding + 0.7479 74.79%
Aromatase binding + 0.6690 66.90%
PPAR gamma + 0.8272 82.72%
Honey bee toxicity - 0.6198 61.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9285 92.85%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.47% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.85% 92.94%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 94.07% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.23% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.02% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.83% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.49% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.23% 91.49%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.26% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.09% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.75% 95.83%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.49% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 83.41% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.31% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.24% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.46% 92.88%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.15% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.05% 94.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.47% 100.00%

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 44584612
LOTUS LTS0223427
wikiData Q105254012