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2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methoxy]oxan-3-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 ad52ad9c-cc12-4048-b6b6-3eae3f77017c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C60H98O28/c1-24-35(67)48(87-53-45(77)41(73)38(70)30(84-53)21-79-50-46(78)42(74)47(29(20-63)83-50)86-51-43(75)39(71)36(68)27(18-61)81-51)49(88-52-44(76)40(72)37(69)28(19-62)82-52)54(80-24)85-34-11-12-56(4)31(57(34,5)22-64)10-13-58(6)32(56)9-8-25-26-16-55(2,3)14-15-60(26,23-65)33(66)17-59(25,58)7/h8-9,24,27-54,61-78H,10-23H2,1-7H3
InChI Key XVSIIRJGSWBJAT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H98O28
Molecular Weight 1267.40 g/mol
Exact Mass 1266.62446247 g/mol
Topological Polar Surface Area (TPSA) 456.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -4.85
H-Bond Acceptor 28
H-Bond Donor 18
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxan-2-yl]methoxy]oxan-3-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 + 0.7084 70.84%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8410 84.10%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9273 92.73%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.5853 58.53%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8401 84.01%
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 + 0.7415 74.15%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8988 89.88%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7875 78.75%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.7318 73.18%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7821 78.21%
Androgen receptor binding + 0.7437 74.37%
Thyroid receptor binding + 0.6140 61.40%
Glucocorticoid receptor binding + 0.7490 74.90%
Aromatase binding + 0.6708 67.08%
PPAR gamma + 0.8143 81.43%
Honey bee toxicity - 0.6574 65.74%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
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 98.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.14% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.60% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.65% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.44% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.35% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.16% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.56% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.69% 95.50%
CHEMBL1871 P10275 Androgen Receptor 85.19% 96.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.17% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.86% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.19% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.85% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.27% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 81.98% 90.17%

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.
Clinopodium gracile

Cross-Links

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PubChem 162951677
LOTUS LTS0169863
wikiData Q105343117