(3beta,12beta,24S)-12,24-Dihydroxydammar-25-ene-3,20-diyl bis[beta-D-glucopyranoside]

Details

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Internal ID de3a1b73-60f7-4436-a83b-2e8ed6382b5f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5S)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h21-37,43-52H,1,9-19H2,2-8H3/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
InChI Key UJUDHUMABIRGHD-RJIRWEFGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O14
Molecular Weight 801.00 g/mol
Exact Mass 800.49220697 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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(3beta,12beta,24S)-12,24-Dihydroxydammar-25-ene-3,20-diyl bis[beta-D-glucopyranoside]
114019-97-5

2D Structure

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2D Structure of (3beta,12beta,24S)-12,24-Dihydroxydammar-25-ene-3,20-diyl bis[beta-D-glucopyranoside]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6672 66.72%
Caco-2 - 0.8823 88.23%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6775 67.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8255 82.55%
OATP1B3 inhibitior + 0.8181 81.81%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.7182 71.82%
P-glycoprotein inhibitior + 0.7609 76.09%
P-glycoprotein substrate - 0.6664 66.64%
CYP3A4 substrate + 0.7257 72.57%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9292 92.92%
CYP2C9 inhibition - 0.8423 84.23%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.5566 55.66%
CYP inhibitory promiscuity - 0.9433 94.33%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6676 66.76%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.5726 57.26%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.7548 75.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7274 72.74%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5018 50.18%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6680 66.80%
Acute Oral Toxicity (c) I 0.5121 51.21%
Estrogen receptor binding + 0.6989 69.89%
Androgen receptor binding + 0.7421 74.21%
Thyroid receptor binding - 0.5735 57.35%
Glucocorticoid receptor binding + 0.5932 59.32%
Aromatase binding + 0.6649 66.49%
PPAR gamma + 0.7092 70.92%
Honey bee toxicity - 0.5684 56.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9570 95.70%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.58% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.73% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.04% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.72% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 92.34% 98.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.01% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.79% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.57% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.27% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.77% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.57% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.76% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.71% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.41% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.86% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.37% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.53% 94.45%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.34% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.71% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.57% 96.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.28% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.70% 85.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.83% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.77% 95.38%

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 13992214
LOTUS LTS0020085
wikiData Q105274226