PlantaeDB Logo
Login Sign-up

2-[[(1R,7R,8S,26R,28R,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxymethyl]prop-2-enenitrile

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

Top
Internal ID 8768e770-facd-4e1b-a1b4-6a1809e248d4
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(1R,7R,8S,26R,28R,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxymethyl]prop-2-enenitrile
SMILES (Canonical) C=C(COC1C2C3C(C(O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=O)C7(C(C6C8=C(O7)C(=C(C=C8C(=O)O2)O)O)(O)O)O)C#N
SMILES (Isomeric) C=C(CO[C@H]1[C@H]2[C@@H]3[C@@H]([C@H](O1)COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=O)[C@]7(C([C@@H]6C8=C(O7)C(=C(C=C8C(=O)O2)O)O)(O)O)O)C#N
InChI InChI=1S/C38H27NO23/c1-9(6-39)7-57-36-31-30-28(59-35(52)13-5-18(43)38(55)37(53,54)22(13)21-12(34(51)61-31)4-16(42)25(46)29(21)62-38)17(58-36)8-56-32(49)10-2-14(40)23(44)26(47)19(10)20-11(33(50)60-30)3-15(41)24(45)27(20)48/h2-5,17,22,28,30-31,36,40-42,44-48,53-55H,1,7-8H2/t17-,22+,28-,30+,31-,36-,38+/m1/s1
InChI Key CCIHZFMRYZSRTN-TWWAIRJUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H27NO23
Molecular Weight 865.60 g/mol
Exact Mass 865.09738611 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.98
H-Bond Acceptor 24
H-Bond Donor 11
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[(1R,7R,8S,26R,28R,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl]oxymethyl]prop-2-enenitrile

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5642 56.42%
Caco-2 - 0.8760 87.60%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6669 66.69%
OATP2B1 inhibitior - 0.5766 57.66%
OATP1B1 inhibitior + 0.8087 80.87%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9094 90.94%
P-glycoprotein inhibitior + 0.7328 73.28%
P-glycoprotein substrate + 0.6263 62.63%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition - 0.6906 69.06%
CYP2C9 inhibition - 0.6560 65.60%
CYP2C19 inhibition - 0.6668 66.68%
CYP2D6 inhibition - 0.8652 86.52%
CYP1A2 inhibition - 0.7453 74.53%
CYP2C8 inhibition + 0.7707 77.07%
CYP inhibitory promiscuity - 0.7519 75.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6345 63.45%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7856 78.56%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis + 0.6446 64.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6769 67.69%
Micronuclear + 0.6774 67.74%
Hepatotoxicity - 0.6447 64.47%
skin sensitisation - 0.7446 74.46%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5751 57.51%
Acute Oral Toxicity (c) III 0.5168 51.68%
Estrogen receptor binding + 0.8051 80.51%
Androgen receptor binding + 0.7677 76.77%
Thyroid receptor binding + 0.5315 53.15%
Glucocorticoid receptor binding + 0.5759 57.59%
Aromatase binding + 0.5991 59.91%
PPAR gamma + 0.7641 76.41%
Honey bee toxicity - 0.6640 66.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9670 96.70%

Targets

Top

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 99.71% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.25% 96.38%
CHEMBL230 P35354 Cyclooxygenase-2 93.81% 89.63%
CHEMBL2581 P07339 Cathepsin D 92.36% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.94% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.67% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.48% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.44% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.45% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.43% 99.15%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.92% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.92% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 85.48% 91.49%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.31% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.63% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.46% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.43% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.15% 96.00%

Plants that contains it

Top
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.
Vernicia fordii

Cross-Links

Top
PubChem 162897153
LOTUS LTS0102904
wikiData Q104953359