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2-[3,5-Dihydroxy-2-[[8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-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 9bf06c64-025f-431a-8242-e33a3c78534f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[3,5-dihydroxy-2-[[8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-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)CO)C)C)O)OC7C(C(C(C(O7)CO)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)CO)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
InChI InChI=1S/C42H68O14/c1-21-29(48)34(56-35-32(51)31(50)30(49)24(17-43)54-35)33(52)36(53-21)55-28-10-11-38(3)25(39(28,4)19-45)9-12-40(5)26(38)8-7-22-23-15-37(2,18-44)13-14-42(23,20-46)27(47)16-41(22,40)6/h7-8,21,24-36,43-52H,9-20H2,1-6H3
InChI Key FYAVFZQYWZTTHX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O14
Molecular Weight 797.00 g/mol
Exact Mass 796.46090684 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.65
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,5-Dihydroxy-2-[[8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-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 + 0.6424 64.24%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7385 73.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8272 82.72%
OATP1B3 inhibitior - 0.3237 32.37%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5656 56.56%
P-glycoprotein inhibitior + 0.7410 74.10%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.9379 93.79%
CYP2C9 inhibition - 0.9272 92.72%
CYP2C19 inhibition - 0.9131 91.31%
CYP2D6 inhibition - 0.9462 94.62%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.7097 70.97%
CYP inhibitory promiscuity - 0.9640 96.40%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6241 62.41%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.5950 59.50%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7399 73.99%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.8125 81.25%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.5922 59.22%
Acute Oral Toxicity (c) III 0.6207 62.07%
Estrogen receptor binding + 0.7538 75.38%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding - 0.5908 59.08%
Glucocorticoid receptor binding + 0.6033 60.33%
Aromatase binding + 0.6388 63.88%
PPAR gamma + 0.7204 72.04%
Honey bee toxicity - 0.6829 68.29%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.8895 88.95%

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 98.69% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.63% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.80% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.63% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.92% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.44% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.73% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.18% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.90% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.53% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 83.30% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.03% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.75% 94.00%
CHEMBL1871 P10275 Androgen Receptor 81.57% 96.43%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.86% 92.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.84% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.41% 92.94%

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.
Bupleurum falcatum

Cross-Links

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PubChem 73157281
LOTUS LTS0147105
wikiData Q105004386