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Borapetoside D

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 42b14b9e-91c9-4e73-9f0a-c4053887a758
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1
InChI Key RDANOZJKKFLLEO-KBAPQYMASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46O16
Molecular Weight 698.70 g/mol
Exact Mass 698.27858538 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -1.18
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate
methyl (1S,2R,7S,8S,9R)-8-((2R)-2-(furan-3-yl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyethyl)-2,8-dimethyl-10-oxo-11-oxatricyclo(7.2.1.02,7)dodec-3-ene-3-carboxylate
RefChem:120961
151200-48-5
1,4-Methano-2-benzoxepin-9-carboxylic acid, 5-[(2R)-2-(3-furanyl)-2-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ethyl]-1,3,4,5,5a,6,7,9a-octahydro-5,9a-dimethyl-3-oxo-, methyl ester, (1S,4R,5S,5aS,9aR)-
orb1683051
CHEMBL1097582
C33H46O16
MFCD28009420
AKOS032961886
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Borapetoside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8842 88.42%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7540 75.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7770 77.70%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.6417 64.17%
P-glycoprotein inhibitior + 0.6776 67.76%
P-glycoprotein substrate + 0.5966 59.66%
CYP3A4 substrate + 0.7134 71.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8844 88.44%
CYP3A4 inhibition - 0.8680 86.80%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.8402 84.02%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.8381 83.81%
CYP2C8 inhibition + 0.5958 59.58%
CYP inhibitory promiscuity - 0.9089 90.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5943 59.43%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9274 92.74%
Skin irritation - 0.6469 64.69%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8207 82.07%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5242 52.42%
skin sensitisation - 0.9071 90.71%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.5749 57.49%
Acute Oral Toxicity (c) I 0.6061 60.61%
Estrogen receptor binding + 0.8118 81.18%
Androgen receptor binding + 0.6796 67.96%
Thyroid receptor binding - 0.5378 53.78%
Glucocorticoid receptor binding + 0.7124 71.24%
Aromatase binding + 0.6282 62.82%
PPAR gamma + 0.6523 65.23%
Honey bee toxicity - 0.6632 66.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9777 97.77%

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 99.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.82% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.70% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 90.03% 92.50%
CHEMBL4040 P28482 MAP kinase ERK2 89.21% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.78% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.62% 96.00%
CHEMBL4072 P07858 Cathepsin B 87.61% 93.67%
CHEMBL2581 P07339 Cathepsin D 87.31% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.92% 94.80%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.25% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.67% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.37% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 83.37% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.31% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.60% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.56% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.37% 95.71%
CHEMBL5028 O14672 ADAM10 81.03% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.79% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.45% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.22% 96.21%

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.
Tinospora crispa

Cross-Links

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PubChem 46886851
NPASS NPC100333
LOTUS LTS0085089
wikiData Q105234110