PlantaeDB Logo
Login Sign-up

Muricellasteroid 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

Top
Internal ID 3155c828-1d23-4b43-9f21-b90c0ee0a415
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3R,4S,5S,6R)-4-acetyloxy-6-[(2S,5R,6R)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methylheptoxy]-5-hydroxyoxan-3-yl] acetate
SMILES (Canonical) CC(CCC(C(C)(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)OC(=O)C)COC5C(C(C(CO5)OC(=O)C)OC(=O)C)O
SMILES (Isomeric) C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)OC(=O)C)CO[C@H]5[C@H]([C@@H]([C@@H](CO5)OC(=O)C)OC(=O)C)O
InChI InChI=1S/C38H58O11/c1-21(19-45-35-33(43)34(49-24(4)41)30(20-46-35)47-22(2)39)8-13-32(48-23(3)40)38(7,44)31-12-11-28-27-10-9-25-18-26(42)14-16-36(25,5)29(27)15-17-37(28,31)6/h18,21,27-35,43-44H,8-17,19-20H2,1-7H3/t21-,27-,28-,29-,30+,31-,32+,33-,34+,35+,36-,37-,38+/m0/s1
InChI Key YBSOZBAOISFOEQ-SASLEBNYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H58O11
Molecular Weight 690.90 g/mol
Exact Mass 690.39791266 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Muricellasteroid A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9415 94.15%
Caco-2 - 0.8508 85.08%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8626 86.26%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8602 86.02%
OATP1B3 inhibitior + 0.8988 89.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6298 62.98%
BSEP inhibitior + 0.8750 87.50%
P-glycoprotein inhibitior + 0.7897 78.97%
P-glycoprotein substrate + 0.5853 58.53%
CYP3A4 substrate + 0.7806 78.06%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.9050 90.50%
CYP3A4 inhibition - 0.8855 88.55%
CYP2C9 inhibition - 0.9127 91.27%
CYP2C19 inhibition - 0.9236 92.36%
CYP2D6 inhibition - 0.9543 95.43%
CYP1A2 inhibition - 0.7757 77.57%
CYP2C8 inhibition + 0.5797 57.97%
CYP inhibitory promiscuity - 0.8912 89.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6181 61.81%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9173 91.73%
Skin irritation + 0.5542 55.42%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7095 70.95%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5481 54.81%
skin sensitisation - 0.9364 93.64%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8976 89.76%
Acute Oral Toxicity (c) III 0.3968 39.68%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding + 0.7746 77.46%
Thyroid receptor binding - 0.6062 60.62%
Glucocorticoid receptor binding + 0.7603 76.03%
Aromatase binding + 0.6828 68.28%
PPAR gamma + 0.7177 71.77%
Honey bee toxicity - 0.6511 65.11%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9858 98.58%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.80% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.47% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.67% 94.45%
CHEMBL204 P00734 Thrombin 93.66% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 93.46% 95.93%
CHEMBL1871 P10275 Androgen Receptor 93.22% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.10% 95.89%
CHEMBL4581 P52732 Kinesin-like protein 1 90.17% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.26% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.32% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.86% 96.77%
CHEMBL4040 P28482 MAP kinase ERK2 87.10% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.96% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.88% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.86% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.95% 92.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.77% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 85.73% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.62% 97.14%
CHEMBL5028 O14672 ADAM10 85.61% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.39% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.17% 85.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.02% 92.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.95% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.77% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.53% 94.78%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.49% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%

Plants that contains it

Top
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.
Pulicaria undulata subsp. undulata
Pyrus communis

Cross-Links

Top
PubChem 53483704
NPASS NPC163040