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(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5R,7S,10R,11R,13R,15R,17S,18S,21R)-4,7-dihydroxy-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)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 dce61af1-e5cf-4599-b25d-985ec99a655e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5R,7S,10R,11R,13R,15R,17S,18S,21R)-4,7-dihydroxy-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CC1CC(C2CCC3(C2C(O1)CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C)(C)OC6C(C(C(C(O6)CO)O)O)O)C
SMILES (Isomeric) CC(=C[C@H]1C[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O1)C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)(C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
InChI InChI=1S/C36H60O9/c1-18(2)13-19-15-36(8,45-31-29(42)28(41)27(40)23(17-37)44-31)20-9-12-34(6)26(20)22(43-19)14-24-33(5)11-10-25(39)32(3,4)30(33)21(38)16-35(24,34)7/h13,19-31,37-42H,9-12,14-17H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1
InChI Key NUMKZMRCFMHDGU-TVNMOFEKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O9
Molecular Weight 636.90 g/mol
Exact Mass 636.42373349 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.31
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5R,7S,10R,11R,13R,15R,17S,18S,21R)-4,7-dihydroxy-1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)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 + 0.7768 77.68%
Caco-2 - 0.8398 83.98%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6899 68.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.8585 85.85%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4529 45.29%
P-glycoprotein inhibitior + 0.6791 67.91%
P-glycoprotein substrate - 0.6558 65.58%
CYP3A4 substrate + 0.7361 73.61%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9281 92.81%
CYP2C9 inhibition - 0.7605 76.05%
CYP2C19 inhibition - 0.8857 88.57%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.8710 87.10%
CYP2C8 inhibition + 0.6363 63.63%
CYP inhibitory promiscuity - 0.9230 92.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6781 67.81%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9258 92.58%
Skin irritation - 0.5654 56.54%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8369 83.69%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6574 65.74%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.7801 78.01%
Acute Oral Toxicity (c) I 0.4914 49.14%
Estrogen receptor binding + 0.6181 61.81%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding - 0.5208 52.08%
Glucocorticoid receptor binding + 0.6298 62.98%
Aromatase binding + 0.7023 70.23%
PPAR gamma + 0.6896 68.96%
Honey bee toxicity - 0.5654 56.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9410 94.10%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.51% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.05% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.88% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.65% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.27% 89.05%
CHEMBL1914 P06276 Butyrylcholinesterase 90.52% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.50% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.82% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.76% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.68% 82.69%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.72% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.92% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.77% 96.95%
CHEMBL1937 Q92769 Histone deacetylase 2 85.43% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 85.25% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.24% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.74% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.57% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.37% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.71% 94.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.56% 97.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.03% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.41% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.22% 85.14%

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.
Panax ginseng

Cross-Links

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PubChem 163044038
LOTUS LTS0174890
wikiData Q105185940