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(10S,11R,12S,13R,15S)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

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 4cee1f86-7558-479b-aab4-bca114312882
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (10S,11R,12S,13R,15S)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
SMILES (Canonical) C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2/t22-,30+,31-,32+,35-/m0/s1
InChI Key UJNCWORGHSATHA-MMMBFGCLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H30O17
Molecular Weight 722.60 g/mol
Exact Mass 722.14829948 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.04
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S,11R,12S,13R,15S)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7811 78.11%
Caco-2 - 0.8875 88.75%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7124 71.24%
OATP2B1 inhibitior - 0.7050 70.50%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7268 72.68%
P-glycoprotein inhibitior + 0.7149 71.49%
P-glycoprotein substrate - 0.5622 56.22%
CYP3A4 substrate + 0.6531 65.31%
CYP2C9 substrate - 0.8049 80.49%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.8724 87.24%
CYP2C9 inhibition - 0.6060 60.60%
CYP2C19 inhibition - 0.7688 76.88%
CYP2D6 inhibition - 0.9097 90.97%
CYP1A2 inhibition - 0.8019 80.19%
CYP2C8 inhibition + 0.7908 79.08%
CYP inhibitory promiscuity - 0.8692 86.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6918 69.18%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8801 88.01%
Skin irritation - 0.8224 82.24%
Skin corrosion - 0.9564 95.64%
Ames mutagenesis + 0.5977 59.77%
Human Ether-a-go-go-Related Gene inhibition - 0.3774 37.74%
Micronuclear - 0.5108 51.08%
Hepatotoxicity - 0.9500 95.00%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.7899 78.99%
Acute Oral Toxicity (c) III 0.5942 59.42%
Estrogen receptor binding + 0.8008 80.08%
Androgen receptor binding + 0.6598 65.98%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4686 46.86%
Aromatase binding + 0.5424 54.24%
PPAR gamma + 0.6889 68.89%
Honey bee toxicity - 0.7590 75.90%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8371 83.71%

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 99.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.03% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.75% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.56% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.33% 99.15%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.92% 92.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.31% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.85% 89.00%
CHEMBL4208 P20618 Proteasome component C5 88.68% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.25% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.83% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.68% 95.50%
CHEMBL230 P35354 Cyclooxygenase-2 85.48% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.19% 97.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.38% 96.37%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.09% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.23% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.83% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.78% 99.23%

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.
Thonningia sanguinea

Cross-Links

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PubChem 162847100
LOTUS LTS0270877
wikiData Q105274047