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Mabioside D

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 45cd26a5-4c70-4806-8f78-52317187d6e4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6C7C(C(OC7(C(C6(C5(CCC4C3(C)C)C)C)O)O)CC=C(C)C)(C)O)C)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6C7C(C(OC7(C(C6(C5(CCC4C3(C)C)C)C)O)O)CC=C(C)C)(C)O)C)O)O)O)O)O)O
InChI InChI=1S/C42H70O14/c1-19(2)10-13-26-41(9,50)33-21-11-12-24-38(6)16-15-25(37(4,5)23(38)14-17-39(24,7)40(21,8)36(49)42(33,51)56-26)55-35-32(48)30(46)28(44)22(54-35)18-52-34-31(47)29(45)27(43)20(3)53-34/h10,20-36,43-51H,11-18H2,1-9H3
InChI Key ORJZPSXCNAQWIV-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O14
Molecular Weight 799.00 g/mol
Exact Mass 798.47655690 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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CHEBI:185988
1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-enyl)-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-3,4,7-triol

2D Structure

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2D Structure of Mabioside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8225 82.25%
Caco-2 - 0.8848 88.48%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8150 81.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8375 83.75%
OATP1B3 inhibitior + 0.8576 85.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7162 71.62%
P-glycoprotein inhibitior + 0.7768 77.68%
P-glycoprotein substrate - 0.5274 52.74%
CYP3A4 substrate + 0.7331 73.31%
CYP2C9 substrate - 0.7899 78.99%
CYP2D6 substrate - 0.8396 83.96%
CYP3A4 inhibition - 0.9239 92.39%
CYP2C9 inhibition - 0.8069 80.69%
CYP2C19 inhibition - 0.8737 87.37%
CYP2D6 inhibition - 0.9188 91.88%
CYP1A2 inhibition - 0.8469 84.69%
CYP2C8 inhibition + 0.6892 68.92%
CYP inhibitory promiscuity - 0.7935 79.35%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6026 60.26%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.5618 56.18%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7768 77.68%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6531 65.31%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9023 90.23%
Acute Oral Toxicity (c) I 0.4317 43.17%
Estrogen receptor binding + 0.7438 74.38%
Androgen receptor binding + 0.7176 71.76%
Thyroid receptor binding - 0.5360 53.60%
Glucocorticoid receptor binding + 0.6661 66.61%
Aromatase binding + 0.6889 68.89%
PPAR gamma + 0.7545 75.45%
Honey bee toxicity - 0.6344 63.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9791 97.91%

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 98.63% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.62% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.71% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.93% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 90.38% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.35% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.75% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.93% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.75% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.35% 97.36%
CHEMBL5957 P21589 5'-nucleotidase 84.64% 97.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.55% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.14% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.94% 89.05%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.64% 95.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.23% 92.62%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.06% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.93% 85.30%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.53% 97.31%
CHEMBL4072 P07858 Cathepsin B 82.46% 93.67%
CHEMBL233 P35372 Mu opioid receptor 82.24% 97.93%
CHEMBL1871 P10275 Androgen Receptor 82.03% 96.43%

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.
Colubrina elliptica

Cross-Links

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PubChem 131752889
LOTUS LTS0219803
wikiData Q105198004