PlantaeDB Logo
Login Sign-up

3-[[20-[3-[[7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoyl]oxy-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoic acid

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 8affeb2d-31a2-4206-917e-897880cc04d6
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 3-[[20-[3-[[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoyl]oxy-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoic acid
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C3C(O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)OC1=CC(=CC(=C1O)O)C(=O)O)C(=O)O3)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C(C(=C7OC9=CC(=CC(=C9O)O)C(=O)OC1C2C(C3C(O1)COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)OC1=CC(=CC(=C1O)O)C(=O)O)C(=O)O3)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O2)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C89H58O57/c90-24-2-16(3-25(91)48(24)100)78(123)145-88-75-73(141-82(127)20-9-30(96)51(103)57(109)38(20)40-22(84(129)143-75)11-32(98)53(105)59(40)111)69-36(137-88)13-133-81(126)19-8-29(95)56(108)62(114)43(19)45-47(87(132)140-69)72(68(120)66(118)64(45)116)136-35-6-17(4-27(93)50(35)102)79(124)146-89-76-74(142-83(128)21-10-31(97)52(104)58(110)39(21)41-23(85(130)144-76)12-33(99)54(106)60(41)112)70-37(138-89)14-134-80(125)18-7-28(94)55(107)61(113)42(18)44-46(86(131)139-70)71(67(119)65(117)63(44)115)135-34-5-15(77(121)122)1-26(92)49(34)101/h1-12,36-37,69-70,73-76,88-120H,13-14H2,(H,121,122)
InChI Key WHRCNNRYUKTGTC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C89H58O57
Molecular Weight 2039.40 g/mol
Exact Mass 2038.1639851 g/mol
Topological Polar Surface Area (TPSA) 964.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.60
H-Bond Acceptor 56
H-Bond Donor 32
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[[20-[3-[[7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoyl]oxy-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy]-4,5-dihydroxybenzoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5561 55.61%
Caco-2 - 0.8551 85.51%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.7628 76.28%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9115 91.15%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate - 0.5578 55.78%
CYP3A4 substrate + 0.6468 64.68%
CYP2C9 substrate - 0.6008 60.08%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.8682 86.82%
CYP2C19 inhibition - 0.8049 80.49%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.8484 84.84%
CYP2C8 inhibition + 0.7597 75.97%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6562 65.62%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.6164 61.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7678 76.78%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7250 72.50%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.6692 66.92%
Androgen receptor binding + 0.7395 73.95%
Thyroid receptor binding + 0.6550 65.50%
Glucocorticoid receptor binding + 0.6591 65.91%
Aromatase binding + 0.6427 64.27%
PPAR gamma + 0.7505 75.05%
Honey bee toxicity - 0.7732 77.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8766 87.66%

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 97.70% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.39% 91.49%
CHEMBL3194 P02766 Transthyretin 95.47% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.25% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.57% 99.15%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.32% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.50% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.49% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.36% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.04% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.26% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 88.03% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.68% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.61% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.23% 91.19%
CHEMBL2581 P07339 Cathepsin D 83.65% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 83.31% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.54% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.84% 96.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.37% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.17% 93.40%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.65% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 80.04% 94.73%

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.
Rosa henryi

Cross-Links

Top
PubChem 163100148
LOTUS LTS0126796
wikiData Q105305722