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Mycaloside C

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 cf9c8b9d-d5e9-4082-a37d-415ee04d2fc2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6R)-2-[[(3S,4R,8R,9S,10R,13R,14S,15S,17R)-4,15-dihydroxy-17-[(E,2S)-1-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H82O23/c1-20(2)6-5-7-21(15-51)25-14-26(55)32-22-8-9-24-33(57)28(11-13-49(24,3)23(22)10-12-50(25,32)4)67-48-41(65)44(43(31(18-54)70-48)72-47-39(63)37(61)35(59)30(17-53)69-47)73-45-40(64)42(27(56)19-66-45)71-46-38(62)36(60)34(58)29(16-52)68-46/h5,7,9,20-23,25-48,51-65H,6,8,10-19H2,1-4H3/b7-5+/t21-,22-,23+,25-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48-,49-,50-/m1/s1
InChI Key OZHQPYQAYSNYDS-MLAZIQMKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O23
Molecular Weight 1051.20 g/mol
Exact Mass 1050.52468886 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -3.99
H-Bond Acceptor 23
H-Bond Donor 15
Rotatable Bonds 16

Synonyms

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(-)-Mycaloside C

2D Structure

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2D Structure of Mycaloside C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7547 75.47%
Caco-2 - 0.8831 88.31%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7664 76.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior - 0.2571 25.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9382 93.82%
P-glycoprotein inhibitior + 0.7267 72.67%
P-glycoprotein substrate + 0.5919 59.19%
CYP3A4 substrate + 0.7409 74.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8283 82.83%
CYP3A4 inhibition - 0.9485 94.85%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition + 0.7324 73.24%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.5835 58.35%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8482 84.82%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6658 66.58%
skin sensitisation - 0.8992 89.92%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9552 95.52%
Acute Oral Toxicity (c) III 0.5598 55.98%
Estrogen receptor binding + 0.8490 84.90%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding - 0.5099 50.99%
Glucocorticoid receptor binding + 0.6332 63.32%
Aromatase binding + 0.5938 59.38%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.5858 58.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9262 92.62%

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 98.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.48% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.69% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.62% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.45% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.25% 96.77%
CHEMBL2581 P07339 Cathepsin D 89.20% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.66% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.64% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.40% 96.61%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.11% 94.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.78% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.47% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 84.43% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.42% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.22% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.08% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.97% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.74% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.69% 96.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.56% 90.24%

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 163105463
LOTUS LTS0087878
wikiData Q105203804