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12,13,17,18,18,32,33,42,43-Nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.114,17.130,34.02,41.03,37.06,24.07,27.010,15.016,21]nonatetraconta-1(44),2(41),10,12,14,20,30,32,34(48),42-decaene-4,9,19,22,29,36,39,45-octone

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 9ca12627-f2e7-4a0b-a4b6-5ea7300d35da
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.114,17.130,34.02,41.03,37.06,24.07,27.010,15.016,21]nonatetraconta-1(44),2(41),10,12,14,20,30,32,34(48),42-decaene-4,9,19,22,29,36,39,45-octone
SMILES (Canonical) C1C2C3C4=C(C(=C(C=C4C(=O)OCC5C6C(C(C(O5)OC(=O)C7=CC(=C(C(=C7)OC2=O)O)O)OC(=O)C8=CC(=C(C9=C8C2C(=CC(=O)C(C2(O9)O)(O)O)C(=O)O6)O)O)OC3=O)O)O)OC1=O
SMILES (Isomeric) C1C2C3C4=C(C(=C(C=C4C(=O)OCC5C6C(C(C(O5)OC(=O)C7=CC(=C(C(=C7)OC2=O)O)O)OC(=O)C8=CC(=C(C9=C8C2C(=CC(=O)C(C2(O9)O)(O)O)C(=O)O6)O)O)OC3=O)O)O)OC1=O
InChI InChI=1S/C40H26O26/c41-13-1-8-2-16(24(13)46)59-34(51)11-6-19(45)61-28-20-9(3-14(42)25(28)47)33(50)58-7-17-27-30(63-37(54)21(11)20)31(38(60-17)65-32(8)49)64-35(52)10-4-15(43)26(48)29-22(10)23-12(36(53)62-27)5-18(44)39(55,56)40(23,57)66-29/h1-5,11,17,21,23,27,30-31,38,41-43,46-48,55-57H,6-7H2
InChI Key ANLFXIUFTZRGPW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H26O26
Molecular Weight 922.60 g/mol
Exact Mass 922.07123093 g/mol
Topological Polar Surface Area (TPSA) 402.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.98
H-Bond Acceptor 26
H-Bond Donor 9
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12,13,17,18,18,32,33,42,43-Nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.114,17.130,34.02,41.03,37.06,24.07,27.010,15.016,21]nonatetraconta-1(44),2(41),10,12,14,20,30,32,34(48),42-decaene-4,9,19,22,29,36,39,45-octone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9355 93.55%
Caco-2 - 0.8808 88.08%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7829 78.29%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.8149 81.49%
OATP1B3 inhibitior + 0.9598 95.98%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8762 87.62%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.7112 71.12%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8559 85.59%
CYP3A4 inhibition - 0.7605 76.05%
CYP2C9 inhibition + 0.5905 59.05%
CYP2C19 inhibition + 0.5978 59.78%
CYP2D6 inhibition - 0.7792 77.92%
CYP1A2 inhibition - 0.6916 69.16%
CYP2C8 inhibition + 0.8122 81.22%
CYP inhibitory promiscuity - 0.8261 82.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5612 56.12%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.6972 69.72%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis + 0.5546 55.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7471 74.71%
Micronuclear + 0.8033 80.33%
Hepatotoxicity - 0.5300 53.00%
skin sensitisation - 0.7305 73.05%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6399 63.99%
Acute Oral Toxicity (c) III 0.3211 32.11%
Estrogen receptor binding + 0.8102 81.02%
Androgen receptor binding + 0.7841 78.41%
Thyroid receptor binding + 0.5155 51.55%
Glucocorticoid receptor binding + 0.5607 56.07%
Aromatase binding + 0.5611 56.11%
PPAR gamma + 0.7445 74.45%
Honey bee toxicity - 0.6558 65.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9835 98.35%

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 99.73% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.61% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 94.13% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.33% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.90% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.60% 99.23%
CHEMBL2581 P07339 Cathepsin D 91.52% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.83% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.87% 93.40%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.34% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.63% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.63% 91.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.26% 99.15%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.80% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.91% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.71% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.74% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 83.41% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.06% 96.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.78% 83.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.30% 95.71%

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 amarus

Cross-Links

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PubChem 152771996
LOTUS LTS0221986
wikiData Q104915263