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2-[[(7R,8S,10R,28S,29R)-1,16,17,18,21,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-22-yl]oxy]-3,4,5-trihydroxybenzoic 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

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Internal ID af0e6ddd-63c2-44cf-82c2-d95c8515e3fb
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[(7R,8S,10R,28S,29R)-1,16,17,18,21,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-22-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O
InChI InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)56)41(65)79-46-39-38-36(76-44(68)12-4-19(53)30(59)37-25(12)26-13(45(69)78-39)7-22(55)48(72,80-37)47(26,70)71)21(74-46)8-73-42(66)10-3-17(51)28(57)31(60)23(10)24-11(43(67)77-38)5-20(54)35(32(24)61)75-34-14(40(63)64)6-18(52)29(58)33(34)62/h1-7,21,26,36,38-39,46,49-54,56-62,70-72H,8H2,(H,63,64)/t21-,26?,36-,38+,39-,46+,48?/m1/s1
InChI Key QVXZHTHXKLHSJE-XXZGJZCYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H32O32
Molecular Weight 1120.70 g/mol
Exact Mass 1120.0876688 g/mol
Topological Polar Surface Area (TPSA) 537.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.20
H-Bond Acceptor 31
H-Bond Donor 17
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(7R,8S,10R,28S,29R)-1,16,17,18,21,23,34,35,39,39-decahydroxy-2,5,13,26,31-pentaoxo-8-(3,4,5-trihydroxybenzoyl)oxy-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,28.010,29.014,19.020,25.032,37]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-22-yl]oxy]-3,4,5-trihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7612 76.12%
Caco-2 - 0.8701 87.01%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6690 66.90%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.7568 75.68%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8227 82.27%
P-glycoprotein inhibitior + 0.7408 74.08%
P-glycoprotein substrate + 0.6515 65.15%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.8235 82.35%
CYP2C9 inhibition - 0.5802 58.02%
CYP2C19 inhibition - 0.5313 53.13%
CYP2D6 inhibition - 0.8388 83.88%
CYP1A2 inhibition - 0.7992 79.92%
CYP2C8 inhibition + 0.8355 83.55%
CYP inhibitory promiscuity - 0.7826 78.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6394 63.94%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7325 73.25%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.5491 54.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6912 69.12%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.5947 59.47%
skin sensitisation - 0.7419 74.19%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6609 66.09%
Acute Oral Toxicity (c) III 0.4653 46.53%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding + 0.5418 54.18%
Glucocorticoid receptor binding + 0.5567 55.67%
Aromatase binding + 0.5958 59.58%
PPAR gamma + 0.7366 73.66%
Honey bee toxicity - 0.7249 72.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9721 97.21%

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 99.17% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.25% 83.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 94.85% 94.42%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.60% 99.15%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.48% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.03% 99.23%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 92.40% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 91.30% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.08% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 87.95% 91.49%
CHEMBL3194 P02766 Transthyretin 87.71% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.94% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.78% 96.00%
CHEMBL2581 P07339 Cathepsin D 86.32% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 85.77% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.64% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.60% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.34% 91.71%
CHEMBL2535 P11166 Glucose transporter 80.50% 98.75%
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.
Macaranga sinensis

Cross-Links

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PubChem 101587806
LOTUS LTS0156628
wikiData Q105228998