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(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

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 7d4dfd1e-fd91-4560-b039-4eedc70bad46
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(CCC6(C5=CCC4C3(C)C)C)C7CC(OC7OC)C=C(C)C)C)C)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@@H](CC[C@@]6(C5=CC[C@H]4C3(C)C)C)[C@@H]7C[C@H](O[C@@H]7OC)C=C(C)C)C)C)O)O)O)O)O)O
InChI InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,41+,42-,43+/m0/s1
InChI Key JCXTUBDLXJSOQG-SHAQMKDESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H70O12
Molecular Weight 779.00 g/mol
Exact Mass 778.48672766 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8936 89.36%
Caco-2 - 0.8786 87.86%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8392 83.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.9043 90.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7188 71.88%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate - 0.5452 54.52%
CYP3A4 substrate + 0.7384 73.84%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.8985 89.85%
CYP2C9 inhibition - 0.8176 81.76%
CYP2C19 inhibition - 0.8761 87.61%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition + 0.7811 78.11%
CYP inhibitory promiscuity - 0.7614 76.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5530 55.30%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.6287 62.87%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.8354 83.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7662 76.62%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7197 71.97%
skin sensitisation - 0.8953 89.53%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.9039 90.39%
Acute Oral Toxicity (c) I 0.5521 55.21%
Estrogen receptor binding + 0.7665 76.65%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding - 0.5511 55.11%
Glucocorticoid receptor binding + 0.6513 65.13%
Aromatase binding + 0.6719 67.19%
PPAR gamma + 0.7465 74.65%
Honey bee toxicity - 0.6007 60.07%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9718 97.18%

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 99.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.07% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.46% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 92.85% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.47% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.41% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.29% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.62% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.71% 89.05%
CHEMBL5957 P21589 5'-nucleotidase 87.52% 97.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.23% 92.94%
CHEMBL1871 P10275 Androgen Receptor 86.43% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.31% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.50% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.30% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.31% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 80.68% 90.17%
CHEMBL5028 O14672 ADAM10 80.57% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.05% 95.50%

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.
Arisaema erubescens
Sapindus mukorossi

Cross-Links

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PubChem 11672254
NPASS NPC250089
ChEMBL CHEMBL500177
LOTUS LTS0074379
wikiData Q105125252