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[(8R,9S,27R,29S,30R,36S,37R,38R)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-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

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Internal ID 6e7b12ea-b0ce-4556-a646-2884e522cdd2
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(8R,9S,27R,29S,30R,36S,37R,38R)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC(=O)C[C@@]1(C(=O)C=C2[C@@H]3[C@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O[C@@H]5[C@H]([C@@H](O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O
InChI InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43+,44-/m1/s1
InChI Key DVBQHEGQMJLCBQ-OZMZSAIPSA-N
Popularity 248 references in papers

Physical and Chemical Properties

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Molecular Formula C44H32O27
Molecular Weight 992.70 g/mol
Exact Mass 992.11309574 g/mol
Topological Polar Surface Area (TPSA) 447.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 27
H-Bond Donor 13
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(8R,9S,27R,29S,30R,36S,37R,38R)-2,3,14,15,16,19,20,21,36,37-decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9409 94.09%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7626 76.26%
OATP2B1 inhibitior - 0.5773 57.73%
OATP1B1 inhibitior + 0.7641 76.41%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9505 95.05%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.6802 68.02%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.8445 84.45%
CYP2C9 inhibition - 0.5940 59.40%
CYP2C19 inhibition - 0.6821 68.21%
CYP2D6 inhibition - 0.8564 85.64%
CYP1A2 inhibition - 0.7344 73.44%
CYP2C8 inhibition + 0.7491 74.91%
CYP inhibitory promiscuity - 0.7364 73.64%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4856 48.56%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7451 74.51%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis + 0.5838 58.38%
Human Ether-a-go-go-Related Gene inhibition + 0.7655 76.55%
Micronuclear + 0.6574 65.74%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7654 76.54%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8449 84.49%
Acute Oral Toxicity (c) III 0.4614 46.14%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding + 0.7744 77.44%
Thyroid receptor binding + 0.5320 53.20%
Glucocorticoid receptor binding + 0.6397 63.97%
Aromatase binding + 0.6194 61.94%
PPAR gamma + 0.7544 75.44%
Honey bee toxicity - 0.7086 70.86%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9856 98.56%

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 99.61% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.35% 95.17%
CHEMBL2581 P07339 Cathepsin D 96.15% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.92% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 92.93% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.40% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.67% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.90% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.48% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.06% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.09% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.16% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.94% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.29% 83.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.25% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.58% 91.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.45% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.79% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.71% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.71% 94.73%
CHEMBL1781 P11387 DNA topoisomerase I 80.34% 97.00%

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.
Juglans regia
Punica granatum

Cross-Links

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PubChem 101601927
NPASS NPC159334