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7,8,9,12,13,14,26,29,30,31,34,35,36,45-Tetradecahydroxy-3,18,21,40,42-pentaoxanonacyclo[26.13.3.137,41.02,20.05,10.011,16.023,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,26,28,30,32(44),33(38),34,36-tridecaene-4,17,22,25,39,43-hexone

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 74dacbae-f73d-418d-b428-ea89444eb3d0
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 7,8,9,12,13,14,26,29,30,31,34,35,36,45-tetradecahydroxy-3,18,21,40,42-pentaoxanonacyclo[26.13.3.137,41.02,20.05,10.011,16.023,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,26,28,30,32(44),33(38),34,36-tridecaene-4,17,22,25,39,43-hexone
SMILES (Canonical) C1C2C(=C(C1=O)O)C3=C(C(=C(C4=C3C(=O)OC(C5C(COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O5)O)O)O)O)O)O)OC2=O)C8C(C9=C(C(=C(C4=C9C(=O)O8)O)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(=C(C1=O)O)C3=C(C(=C(C4=C3C(=O)OC(C5C(COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O5)O)O)O)O)O)O)OC2=O)C8C(C9=C(C(=C(C4=C9C(=O)O8)O)O)O)O)O)O)O
InChI InChI=1S/C40H26O25/c41-8-2-7-14(21(8)44)15-18-16(27(50)31(54)26(15)49)17-19-20(29(52)32(55)28(17)51)30(53)34(64-40(19)60)35(65-39(18)59)33-11(62-37(7)57)4-61-36(56)5-1-9(42)22(45)24(47)12(5)13-6(38(58)63-33)3-10(43)23(46)25(13)48/h1,3,7,11,30,33-35,42-55H,2,4H2
InChI Key KKHSHLYWOCECQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H26O25
Molecular Weight 906.60 g/mol
Exact Mass 906.07631631 g/mol
Topological Polar Surface Area (TPSA) 432.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8,9,12,13,14,26,29,30,31,34,35,36,45-Tetradecahydroxy-3,18,21,40,42-pentaoxanonacyclo[26.13.3.137,41.02,20.05,10.011,16.023,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,26,28,30,32(44),33(38),34,36-tridecaene-4,17,22,25,39,43-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8292 82.92%
Caco-2 - 0.8952 89.52%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.6734 67.34%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.8255 82.55%
OATP1B3 inhibitior + 0.9702 97.02%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7764 77.64%
P-glycoprotein inhibitior + 0.6738 67.38%
P-glycoprotein substrate - 0.5147 51.47%
CYP3A4 substrate + 0.6349 63.49%
CYP2C9 substrate - 0.7908 79.08%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.8830 88.30%
CYP2C9 inhibition + 0.5545 55.45%
CYP2C19 inhibition - 0.5513 55.13%
CYP2D6 inhibition - 0.7985 79.85%
CYP1A2 inhibition - 0.6633 66.33%
CYP2C8 inhibition + 0.6029 60.29%
CYP inhibitory promiscuity - 0.8398 83.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6438 64.38%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8810 88.10%
Skin irritation - 0.7168 71.68%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7142 71.42%
Micronuclear + 0.7333 73.33%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.7654 76.54%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6181 61.81%
Acute Oral Toxicity (c) I 0.3471 34.71%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding - 0.5165 51.65%
Glucocorticoid receptor binding - 0.4807 48.07%
Aromatase binding - 0.5719 57.19%
PPAR gamma + 0.6828 68.28%
Honey bee toxicity - 0.6838 68.38%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9739 97.39%

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 98.85% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.69% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.39% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 91.92% 91.49%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 91.43% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.81% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.86% 91.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.20% 93.03%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.76% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.15% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.46% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.41% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.27% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.09% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.03% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.35% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.30% 100.00%

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.
Combretum indicum

Cross-Links

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PubChem 162857255
LOTUS LTS0219535
wikiData Q105142204