PlantaeDB Logo
Login Sign-up

(26R,27S,44R,47R)-3,4,15,16,19,20,21,32,33,34,37,38,39,45,52,53,54-heptadecahydroxy-6,13,25,28,43,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.026,47.027,44.030,35.036,41]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,30,32,34,36,38,40,51,53-octadecaene-7,12,24,29,42,50-hexone

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 5a1cbf75-05b8-4867-b2cc-4170a7858ab9
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (26R,27S,44R,47R)-3,4,15,16,19,20,21,32,33,34,37,38,39,45,52,53,54-heptadecahydroxy-6,13,25,28,43,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.026,47.027,44.030,35.036,41]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,30,32,34,36,38,40,51,53-octadecaene-7,12,24,29,42,50-hexone
SMILES (Canonical) C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=CC(=C(C(=C3O)O)O)C(=O)O1)C(=C92)C(=O)O8)O)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=CC(=C(C(=C3O)O)O)C(=O)O1)C(=C92)C(=O)O8)O)O)O)O)O)O)O
InChI InChI=1S/C48H28O30/c49-11-2-7-16(29(57)26(11)54)17-8(3-12(50)27(55)30(17)58)45(68)78-41-40(77-44(7)67)37-14(73-48(41)71)5-72-42(65)10-1-6(24(52)34(62)25(10)53)15-22-20-21-23(47(70)76-38(20)35(63)32(15)60)19(33(61)36(64)39(21)75-46(22)69)18-9(43(66)74-37)4-13(51)28(56)31(18)59/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1
InChI Key ZRKSVMFLACVUIU-UYMKNUMKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H28O30
Molecular Weight 1084.70 g/mol
Exact Mass 1084.06653947 g/mol
Topological Polar Surface Area (TPSA) 511.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 30
H-Bond Donor 17
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (26R,27S,44R,47R)-3,4,15,16,19,20,21,32,33,34,37,38,39,45,52,53,54-heptadecahydroxy-6,13,25,28,43,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.026,47.027,44.030,35.036,41]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,30,32,34,36,38,40,51,53-octadecaene-7,12,24,29,42,50-hexone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5693 56.93%
Caco-2 - 0.8777 87.77%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5861 58.61%
OATP2B1 inhibitior - 0.5670 56.70%
OATP1B1 inhibitior + 0.8103 81.03%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7689 76.89%
P-glycoprotein inhibitior + 0.7342 73.42%
P-glycoprotein substrate - 0.6036 60.36%
CYP3A4 substrate + 0.6240 62.40%
CYP2C9 substrate - 0.5932 59.32%
CYP2D6 substrate - 0.8658 86.58%
CYP3A4 inhibition - 0.8649 86.49%
CYP2C9 inhibition - 0.7987 79.87%
CYP2C19 inhibition - 0.9089 90.89%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.5087 50.87%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7012 70.12%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.8922 89.22%
Skin irritation - 0.7337 73.37%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.6836 68.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7009 70.09%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8193 81.93%
Acute Oral Toxicity (c) III 0.3250 32.50%
Estrogen receptor binding + 0.8031 80.31%
Androgen receptor binding + 0.7192 71.92%
Thyroid receptor binding + 0.5456 54.56%
Glucocorticoid receptor binding + 0.5553 55.53%
Aromatase binding + 0.5704 57.04%
PPAR gamma + 0.7080 70.80%
Honey bee toxicity - 0.7536 75.36%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8783 87.83%

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 99.22% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.52% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.71% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.60% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.92% 94.00%
CHEMBL2581 P07339 Cathepsin D 89.46% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.27% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.27% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.01% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.36% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.16% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.21% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 82.18% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.92% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.85% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 81.80% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.33% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.03% 99.17%

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.
Punica granatum
Terminalia chebula

Cross-Links

Top
PubChem 24978505
NPASS NPC283956