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[14-Hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

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 4e04260c-02bd-482c-9102-5facadbf8ff0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [14-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical) CC(=O)OC1C23CCC4C(CCCC4(C2CCC(C3)C1(COC5C(C(C(C(O5)CO)O)O)O)O)C)(C)CO
SMILES (Isomeric) CC(=O)OC1C23CCC4C(CCCC4(C2CCC(C3)C1(COC5C(C(C(C(O5)CO)O)O)O)O)C)(C)CO
InChI InChI=1S/C28H46O10/c1-15(31)37-24-27-10-7-18-25(2,13-30)8-4-9-26(18,3)19(27)6-5-16(11-27)28(24,35)14-36-23-22(34)21(33)20(32)17(12-29)38-23/h16-24,29-30,32-35H,4-14H2,1-3H3
InChI Key AJBOEXBQXOZTLY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O10
Molecular Weight 542.70 g/mol
Exact Mass 542.30909766 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-Hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5810 58.10%
Caco-2 - 0.8342 83.42%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6532 65.32%
OATP2B1 inhibitior - 0.5803 58.03%
OATP1B1 inhibitior + 0.8414 84.14%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8551 85.51%
P-glycoprotein inhibitior - 0.5315 53.15%
P-glycoprotein substrate - 0.7335 73.35%
CYP3A4 substrate + 0.6971 69.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8785 87.85%
CYP3A4 inhibition - 0.9174 91.74%
CYP2C9 inhibition - 0.8721 87.21%
CYP2C19 inhibition - 0.8254 82.54%
CYP2D6 inhibition - 0.9625 96.25%
CYP1A2 inhibition - 0.8602 86.02%
CYP2C8 inhibition + 0.4865 48.65%
CYP inhibitory promiscuity - 0.9727 97.27%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7406 74.06%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9355 93.55%
Skin irritation - 0.6451 64.51%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6461 64.61%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7598 75.98%
skin sensitisation - 0.9382 93.82%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6155 61.55%
Acute Oral Toxicity (c) I 0.5357 53.57%
Estrogen receptor binding + 0.7098 70.98%
Androgen receptor binding + 0.6261 62.61%
Thyroid receptor binding - 0.5862 58.62%
Glucocorticoid receptor binding + 0.5844 58.44%
Aromatase binding + 0.7073 70.73%
PPAR gamma + 0.5399 53.99%
Honey bee toxicity - 0.7427 74.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8318 83.18%

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 97.23% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.29% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 95.07% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.50% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.57% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.99% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.78% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.32% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.82% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 85.40% 95.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.28% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.92% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.31% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.28% 92.62%
CHEMBL2581 P07339 Cathepsin D 84.04% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.15% 96.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.33% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.31% 96.38%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.78% 96.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.28% 93.04%

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.
Diplospora dubia

Cross-Links

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PubChem 162959737
LOTUS LTS0068378
wikiData Q104913077