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(1S,2S,24S,25R,29R)-7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-29-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

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 d3fa8dc5-29e2-4f5f-8c0d-b032a402afd1
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name (1S,2S,24S,25R,29R)-7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-29-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C4C5C(C(OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C(=C7O)O)O)C8=C(C3=C(C(=C8O)O)O)C(=O)O4)C(=O)O5)O)O)O)CO)O)O)O)C9=CC(=C(C(=C9)O)O)O)O
SMILES (Isomeric) C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]4[C@@H]5[C@@H]([C@@H](OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C(=C7O)O)O)C8=C(C3=C(C(=C8O)O)O)C(=O)O4)C(=O)O5)O)O)O)CO)O)O)O)C9=CC(=C(C(=C9)O)O)O)O
InChI InChI=1S/C42H32O24/c43-6-16-28(52)39-38-23(18-11(45)5-10(44)8-3-15(49)36(64-37(8)18)7-1-12(46)26(50)13(47)2-7)22-25(41(61)65-38)21(32(56)35(59)33(22)57)20-24(42(62)66-39)19(30(54)34(58)31(20)55)17-9(40(60)63-16)4-14(48)27(51)29(17)53/h1-2,4-5,15-16,23,28,36,38-39,43-59H,3,6H2/t15-,16-,23-,28+,36+,38-,39-/m0/s1
InChI Key MBFLCNJVIYQYSO-LPIZODTBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H32O24
Molecular Weight 920.70 g/mol
Exact Mass 920.12835188 g/mol
Topological Polar Surface Area (TPSA) 432.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 24
H-Bond Donor 17
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,24S,25R,29R)-7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-29-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6752 67.52%
Caco-2 - 0.8981 89.81%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4624 46.24%
OATP2B1 inhibitior - 0.7110 71.10%
OATP1B1 inhibitior + 0.8081 80.81%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6280 62.80%
P-glycoprotein inhibitior + 0.6671 66.71%
P-glycoprotein substrate + 0.5267 52.67%
CYP3A4 substrate + 0.6655 66.55%
CYP2C9 substrate - 0.5931 59.31%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.9280 92.80%
CYP2C9 inhibition - 0.9708 97.08%
CYP2C19 inhibition - 0.9721 97.21%
CYP2D6 inhibition - 0.9704 97.04%
CYP1A2 inhibition - 0.9632 96.32%
CYP2C8 inhibition + 0.6397 63.97%
CYP inhibitory promiscuity - 0.9707 97.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7539 75.39%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.7913 79.13%
Skin corrosion - 0.9566 95.66%
Ames mutagenesis + 0.5692 56.92%
Human Ether-a-go-go-Related Gene inhibition + 0.8202 82.02%
Micronuclear + 0.6933 69.33%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6248 62.48%
Acute Oral Toxicity (c) IV 0.3708 37.08%
Estrogen receptor binding + 0.7771 77.71%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding + 0.5228 52.28%
Glucocorticoid receptor binding - 0.5173 51.73%
Aromatase binding - 0.5085 50.85%
PPAR gamma + 0.7038 70.38%
Honey bee toxicity - 0.7067 70.67%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7852 78.52%

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 99.68% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.54% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.95% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.12% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.10% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.64% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.95% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 86.64% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.85% 85.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.05% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.85% 95.89%
CHEMBL3820 P35557 Hexokinase type IV 83.61% 91.96%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.47% 93.03%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.26% 96.37%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.10% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 82.49% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.96% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.90% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.97% 85.14%

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.
Terminalia catappa

Cross-Links

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PubChem 163189165
LOTUS LTS0047349
wikiData Q105160701