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(2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-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 ebe7d1c3-17fd-44a7-9373-702b649fd755
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCC=C(C)C1CCCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C
SMILES (Isomeric) CC(=CC/C=C(/C)\C1CCCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)C
InChI InChI=1S/C37H62O7/c1-21(2)11-9-12-22(3)23-13-10-16-37(8)29(23)24(39)19-27-35(6)17-15-28(34(4,5)26(35)14-18-36(27,37)7)44-33-32(42)31(41)30(40)25(20-38)43-33/h11-12,23-33,38-42H,9-10,13-20H2,1-8H3/b22-12-/t23?,24?,25-,26?,27?,28?,29?,30-,31+,32-,33+,35?,36?,37?/m1/s1
InChI Key QKZVLGNPEUWYDR-VJUCLAPESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H62O7
Molecular Weight 618.90 g/mol
Exact Mass 618.44955431 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 5.52
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[6-hydroxy-1,1,4a,10a,10b-pentamethyl-7-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,4,4b,5,6,6a,7,8,9,10,11,12,12a-tetradecahydrochrysen-2-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 + 0.7774 77.74%
Caco-2 - 0.8336 83.36%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7586 75.86%
OATP2B1 inhibitior - 0.5796 57.96%
OATP1B1 inhibitior + 0.8101 81.01%
OATP1B3 inhibitior - 0.2375 23.75%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6292 62.92%
BSEP inhibitior - 0.4688 46.88%
P-glycoprotein inhibitior + 0.8248 82.48%
P-glycoprotein substrate - 0.8514 85.14%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8397 83.97%
CYP2C9 inhibition - 0.8101 81.01%
CYP2C19 inhibition - 0.8398 83.98%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.7856 78.56%
CYP2C8 inhibition + 0.5685 56.85%
CYP inhibitory promiscuity - 0.9194 91.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7314 73.14%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.6174 61.74%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.7470 74.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8711 87.11%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8052 80.52%
skin sensitisation - 0.8810 88.10%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7054 70.54%
Acute Oral Toxicity (c) III 0.6520 65.20%
Estrogen receptor binding + 0.6858 68.58%
Androgen receptor binding + 0.7410 74.10%
Thyroid receptor binding - 0.5423 54.23%
Glucocorticoid receptor binding + 0.6118 61.18%
Aromatase binding + 0.6923 69.23%
PPAR gamma + 0.6197 61.97%
Honey bee toxicity - 0.6240 62.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9375 93.75%

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 94.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.39% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.11% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.02% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.90% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.12% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 87.78% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.21% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.03% 97.25%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.55% 85.30%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.54% 96.61%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.17% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.52% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 81.95% 97.79%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.87% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.83% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.54% 95.58%

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 5317628
LOTUS LTS0270292
wikiData Q105223437