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[3',4',6,11,12,16,17,26-Octahydroxy-25-(hydroxymethyl)-3,20-dioxospiro[2,7,10,21,24,27-hexaoxaheptacyclo[20.3.1.112,15.04,9.04,13.06,11.014,19]heptacosa-14,16,18-triene-8,2'-oxolane]-23-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 b99ed796-9a55-4071-becb-e9c4a45d3dc2
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [3',4',6,11,12,16,17,26-octahydroxy-25-(hydroxymethyl)-3,20-dioxospiro[2,7,10,21,24,27-hexaoxaheptacyclo[20.3.1.112,15.04,9.04,13.06,11.014,19]heptacosa-14,16,18-triene-8,2'-oxolane]-23-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H30O23/c33-4-13-18-17(40)20(25(49-13)52-23(42)7-1-9(34)15(38)10(35)2-7)50-24(43)8-3-11(36)16(39)19-14(8)21-28(27(44)51-18)6-29(45)32(47,31(21,46)53-19)54-26(28)30(55-29)22(41)12(37)5-48-30/h1-3,12-13,17-18,20-22,25-26,33-41,45-47H,4-6H2
InChI Key FAUJRRCLMCLOFB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30O23
Molecular Weight 782.60 g/mol
Exact Mass 782.11778720 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -4.59
H-Bond Acceptor 23
H-Bond Donor 12
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3',4',6,11,12,16,17,26-Octahydroxy-25-(hydroxymethyl)-3,20-dioxospiro[2,7,10,21,24,27-hexaoxaheptacyclo[20.3.1.112,15.04,9.04,13.06,11.014,19]heptacosa-14,16,18-triene-8,2'-oxolane]-23-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 - 0.5182 51.82%
Caco-2 - 0.8801 88.01%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5259 52.59%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.7659 76.59%
OATP1B3 inhibitior + 0.9615 96.15%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.6190 61.90%
P-glycoprotein inhibitior + 0.6899 68.99%
P-glycoprotein substrate + 0.6555 65.55%
CYP3A4 substrate + 0.7175 71.75%
CYP2C9 substrate - 0.8045 80.45%
CYP2D6 substrate - 0.8524 85.24%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.9218 92.18%
CYP2C19 inhibition - 0.8509 85.09%
CYP2D6 inhibition - 0.9156 91.56%
CYP1A2 inhibition - 0.9073 90.73%
CYP2C8 inhibition + 0.7482 74.82%
CYP inhibitory promiscuity - 0.9002 90.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5579 55.79%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8055 80.55%
Micronuclear + 0.6133 61.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8536 85.36%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8427 84.27%
Acute Oral Toxicity (c) III 0.5388 53.88%
Estrogen receptor binding + 0.7898 78.98%
Androgen receptor binding + 0.7624 76.24%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4795 47.95%
Aromatase binding + 0.6335 63.35%
PPAR gamma + 0.7453 74.53%
Honey bee toxicity - 0.6884 68.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8012 80.12%

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 99.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.21% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.26% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.74% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.25% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.05% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.23% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.33% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.09% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.23% 96.61%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.02% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.72% 91.19%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.96% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.74% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 84.10% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.83% 91.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.29% 97.21%
CHEMBL2996 Q05655 Protein kinase C delta 81.77% 97.79%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.21% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.12% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.04% 97.36%

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.
Phyllanthus emblica

Cross-Links

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PubChem 163022526
LOTUS LTS0162835
wikiData Q104992435