PlantaeDB Logo
Login Sign-up

[(11S,12R,13S,14R,15R,38R,39R,41R,42R,59S)-4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate

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 571d36d1-71cb-4238-b5d4-b6fcadd193a7
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(11S,12R,13S,14R,15R,38R,39R,41R,42R,59S)-4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(C(C7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)O[C@H]([C@@H]([C@H]7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
InChI InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)117-59)8-31(83)46(90)52(39)96)113-58-23(10-33(85)48(92)56(58)100)73(109)123-75-64(122-67(103)17-5-28(80)44(88)29(81)6-17)62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75)14-112-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)118-60)12-35(50(94)54(41)98)114-57-22(9-32(84)47(91)55(57)99)72(108)121-63(61)74(110)115-36/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1
InChI Key JMJXWSOEKNACTH-YHDRLSMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C75H52O48
Molecular Weight 1721.20 g/mol
Exact Mass 1720.1628034 g/mol
Topological Polar Surface Area (TPSA) 800.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 48
H-Bond Donor 26
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(11S,12R,13S,14R,15R,38R,39R,41R,42R,59S)-4,5,6,21,22,23,26,27,31,32,33,39,47,48,49,52,53-heptadecahydroxy-9,18,36,44,56,62-hexaoxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,17,29,37,40,43,57,63,64-decaoxaundecacyclo[39.12.5.414,28.111,15.138,42.03,8.019,24.030,35.045,50.051,55.025,61]tetrahexaconta-1(53),3,5,7,19,21,23,25,27,30,32,34,45,47,49,51,54,60-octadecaen-59-yl] 3,4,5-trihydroxybenzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6572 65.72%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5773 57.73%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.7580 75.80%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior + 0.5200 52.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7817 78.17%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6590 65.90%
CYP2C9 substrate - 0.6032 60.32%
CYP2D6 substrate - 0.8525 85.25%
CYP3A4 inhibition - 0.9083 90.83%
CYP2C9 inhibition - 0.8138 81.38%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.9063 90.63%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition + 0.6887 68.87%
CYP inhibitory promiscuity - 0.8823 88.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6378 63.78%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7588 75.88%
Micronuclear + 0.7533 75.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8570 85.70%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8708 87.08%
Acute Oral Toxicity (c) III 0.4728 47.28%
Estrogen receptor binding + 0.7074 70.74%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding + 0.5714 57.14%
Glucocorticoid receptor binding + 0.5669 56.69%
Aromatase binding + 0.5954 59.54%
PPAR gamma + 0.7345 73.45%
Honey bee toxicity - 0.7191 71.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8794 87.94%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.64% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.99% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.27% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.08% 99.23%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.01% 83.00%
CHEMBL4208 P20618 Proteasome component C5 90.05% 90.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 89.70% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.67% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.91% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.18% 97.21%
CHEMBL2581 P07339 Cathepsin D 86.94% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.31% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.04% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.52% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 84.38% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.90% 89.34%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.77% 95.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.67% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.56% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.97% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.18% 94.42%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.07% 94.80%

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.
Camellia japonica
Camellia oleifera
Schima wallichii

Cross-Links

Top
PubChem 163036067
LOTUS LTS0142512
wikiData Q105131483