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[5-Hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] 5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-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 cab8dfc1-13ae-4e89-8350-c997cc8c3483
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] 5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylate
SMILES (Canonical) CC12CCCC(C1CCC34C2C5CC(C3)C(C4)(O5)C)(C)C(=O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) CC12CCCC(C1CCC34C2C5CC(C3)C(C4)(O5)C)(C)C(=O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O
InChI InChI=1S/C38H60O18/c1-35-6-4-7-36(2,20(35)5-8-38-10-15-9-16(30(35)38)56-37(15,3)14-38)34(49)55-33-29(54-32-27(48)25(46)22(43)18(12-40)51-32)28(23(44)19(13-41)52-33)53-31-26(47)24(45)21(42)17(11-39)50-31/h15-33,39-48H,4-14H2,1-3H3
InChI Key PRRFBKXVIYXVGD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O18
Molecular Weight 804.90 g/mol
Exact Mass 804.37796506 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.84
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] 5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8879 88.79%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7347 73.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.7142 71.42%
P-glycoprotein inhibitior + 0.6912 69.12%
P-glycoprotein substrate - 0.6159 61.59%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8549 85.49%
CYP3A4 inhibition - 0.9587 95.87%
CYP2C9 inhibition - 0.8870 88.70%
CYP2C19 inhibition - 0.8502 85.02%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition - 0.8954 89.54%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9488 94.88%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.6911 69.11%
Skin corrosion - 0.9475 94.75%
Ames mutagenesis - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7294 72.94%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9397 93.97%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8284 82.84%
Acute Oral Toxicity (c) I 0.6629 66.29%
Estrogen receptor binding + 0.6973 69.73%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding - 0.6156 61.56%
Glucocorticoid receptor binding + 0.5468 54.68%
Aromatase binding + 0.6359 63.59%
PPAR gamma + 0.6450 64.50%
Honey bee toxicity - 0.6671 66.71%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8852 88.52%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.69% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.11% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.11% 96.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.57% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.66% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.81% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.01% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 90.87% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 90.63% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.29% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.83% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.40% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.24% 89.00%
CHEMBL237 P41145 Kappa opioid receptor 83.97% 98.10%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.12% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.84% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.83% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.42% 95.58%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.38% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.20% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.50% 95.36%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.19% 96.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.69% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.60% 91.19%
CHEMBL2581 P07339 Cathepsin D 80.39% 98.95%

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.
Stevia subpubescens

Cross-Links

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PubChem 15768010
LOTUS LTS0005066
wikiData Q105213880