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[5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 e867162b-c014-408a-af88-ef7befee7f19
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)C)CO)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)C)CO)CO)O)O)O
InChI InChI=1S/C48H78O18/c1-22-30(53)31(54)34(57)39(61-22)64-37-25(19-49)62-40(35(58)32(37)55)65-38-26(20-50)63-41(36(59)33(38)56)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(52)45(5,21-51)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-21H2,1-7H3
InChI Key VFGWATLEFBKKRI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8900 89.00%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8961 89.61%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8334 83.34%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate - 0.7006 70.06%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6292 62.92%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7558 75.58%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8295 82.95%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding - 0.5412 54.12%
Glucocorticoid receptor binding + 0.7070 70.70%
Aromatase binding + 0.6590 65.90%
PPAR gamma + 0.8099 80.99%
Honey bee toxicity - 0.6849 68.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9411 94.11%

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 97.89% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.91% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.12% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.21% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.81% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.76% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.95% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.66% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.18% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.85% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.60% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.09% 96.77%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.76% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.14% 94.33%

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.
Pulsatilla campanella

Cross-Links

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PubChem 162894611
LOTUS LTS0006472
wikiData Q105285286