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2-[[6-[[3,8-Dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 bb65360a-cd3b-4e5a-8482-9a9b9fb1047b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[6-[[3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)COC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)COC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C48H80O19/c1-43(2)13-14-48(21-64-42-38(60)35(57)32(54)25(18-50)66-42)23(15-43)22-7-8-28-44(3)11-10-29(51)45(4,27(44)9-12-46(28,5)47(22,6)16-30(48)52)20-63-41-39(61)36(58)33(55)26(67-41)19-62-40-37(59)34(56)31(53)24(17-49)65-40/h7,23-42,49-61H,8-21H2,1-6H3
InChI Key BLBIUXNCYVEVPT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O19
Molecular Weight 961.10 g/mol
Exact Mass 960.52938032 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[[3,8-Dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 + 0.7084 70.84%
Caco-2 - 0.8892 88.92%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 0.8774 87.74%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6800 68.00%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate - 0.7696 76.96%
CYP3A4 substrate + 0.7072 70.72%
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 + 0.6234 62.34%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8054 80.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8212 82.12%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.7009 70.09%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7822 78.22%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding - 0.5412 54.12%
Glucocorticoid receptor binding + 0.6778 67.78%
Aromatase binding + 0.6521 65.21%
PPAR gamma + 0.7822 78.22%
Honey bee toxicity - 0.7788 77.88%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6150 61.50%
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 96.13% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.55% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.77% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.77% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.92% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.74% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.70% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.23% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.60% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.26% 94.75%
CHEMBL1871 P10275 Androgen Receptor 81.16% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.53% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 80.47% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.23% 86.92%

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.
Gymnema sylvestre

Cross-Links

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PubChem 73817721
LOTUS LTS0075631
wikiData Q104937879