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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-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 21f83178-8eb8-4238-854d-cc6e848c12b5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
SMILES (Canonical) CC12CCC3C(=O)OC(CC3(C1CCC=C2C(=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)C)C6=COC=C6
SMILES (Isomeric) C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1CCC=C2C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)C)C6=COC=C6
InChI InChI=1S/C31H42O14/c1-30-8-6-16-26(38)43-18(14-7-9-40-11-14)10-31(16,2)20(30)5-3-4-15(30)27(39)45-29-25(37)23(35)22(34)19(44-29)13-42-28-24(36)21(33)17(32)12-41-28/h4,7,9,11,16-25,28-29,32-37H,3,5-6,8,10,12-13H2,1-2H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-,25-,28+,29+,30+,31-/m1/s1
InChI Key ZHDAJTZXSCBOJO-GGLNKXNOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O14
Molecular Weight 638.70 g/mol
Exact Mass 638.25745601 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.17
H-Bond Acceptor 14
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 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8709 87.09%
Caco-2 - 0.8813 88.13%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8536 85.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7643 76.43%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5823 58.23%
P-glycoprotein inhibitior + 0.6454 64.54%
P-glycoprotein substrate - 0.5141 51.41%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition - 0.8048 80.48%
CYP2C9 inhibition - 0.8859 88.59%
CYP2C19 inhibition - 0.8974 89.74%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition - 0.8943 89.43%
CYP2C8 inhibition + 0.6294 62.94%
CYP inhibitory promiscuity - 0.8994 89.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5709 57.09%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9326 93.26%
Skin irritation - 0.6007 60.07%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7885 78.85%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5556 55.56%
skin sensitisation - 0.9094 90.94%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8591 85.91%
Acute Oral Toxicity (c) I 0.8465 84.65%
Estrogen receptor binding + 0.7873 78.73%
Androgen receptor binding + 0.6731 67.31%
Thyroid receptor binding - 0.5435 54.35%
Glucocorticoid receptor binding + 0.7098 70.98%
Aromatase binding + 0.6142 61.42%
PPAR gamma + 0.6460 64.60%
Honey bee toxicity - 0.7819 78.19%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.9917 99.17%

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 99.26% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.72% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.41% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 91.88% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.46% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.21% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.34% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.51% 94.00%
CHEMBL2581 P07339 Cathepsin D 87.97% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 87.93% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.22% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.97% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.95% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.98% 97.36%
CHEMBL1951 P21397 Monoamine oxidase A 83.24% 91.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.95% 92.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.94% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 80.19% 94.73%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.05% 97.28%

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.
Penianthus zenkeri

Cross-Links

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PubChem 14137725
LOTUS LTS0207093
wikiData Q105375594