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Nephelioside V

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 30cc8916-b0be-4e15-9f02-57dbe352249a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI InChI=1S/C46H76O15/c1-41(2)15-16-43(5)23(17-41)22-9-10-28-44(6)13-12-30(42(3,4)27(44)11-14-45(28,7)46(22,8)18-29(43)50)59-40-37(61-39-35(55)33(53)32(52)26(19-47)58-39)36(25(49)21-57-40)60-38-34(54)31(51)24(48)20-56-38/h9,23-40,47-55H,10-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,43-,44-,45+,46+/m0/s1
InChI Key OHNDWYDTYQVTSN-TZNBZXACSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H76O15
Molecular Weight 869.10 g/mol
Exact Mass 868.51842171 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.89
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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(2S,3R,4S,5S,6R)-2-((2S,3R,4S,5R)-2-(((3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-hydroxy-4-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
RefChem:165463
656253-26-8
CHEMBL477836

2D Structure

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2D Structure of Nephelioside V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8885 88.85%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7113 71.13%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.4825 48.25%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate - 0.7620 76.20%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6504 65.04%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7702 77.02%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8677 86.77%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8914 89.14%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7703 77.03%
Androgen receptor binding + 0.7160 71.60%
Thyroid receptor binding - 0.6002 60.02%
Glucocorticoid receptor binding + 0.6146 61.46%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.7418 74.18%
Honey bee toxicity - 0.7019 70.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9174 91.74%

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 95.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.54% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.79% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.69% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.05% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.53% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.94% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.55% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.15% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.11% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.64% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.52% 86.33%
CHEMBL2581 P07339 Cathepsin D 80.85% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.83% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.55% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.21% 92.62%

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 21575019
NPASS NPC117714
LOTUS LTS0170236
wikiData Q105192158