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7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-Pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone

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 126a397a-5844-487e-9ad9-ff862ad7ffb9
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone
SMILES (Canonical) CC1=C2C3=C(C(=C(C=C3C(=O)OC4C(C5C6C(C7=C(C(=C(C(=C7C(=O)O6)C(=C2C(=O)O5)C(=C1O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O4)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1=C2C3=C(C(=C(C=C3C(=O)OC4C(C5C6C(C7=C(C(=C(C(=C7C(=O)O6)C(=C2C(=O)O5)C(=C1O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O4)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C41H26O25/c1-5-12-13-6(2-9(42)22(46)25(13)49)37(58)65-41-35(64-36(57)7-3-10(43)23(47)26(50)14(7)15-8(38(59)66-41)4-11(44)24(48)27(15)51)34-33-31(55)20-19(40(61)62-33)17(29(53)32(56)30(20)54)16(28(52)21(5)45)18(12)39(60)63-34/h2-4,31,33-35,41-56H,1H3
InChI Key OUNHKQBQJSGXFP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H26O25
Molecular Weight 918.60 g/mol
Exact Mass 918.07631631 g/mol
Topological Polar Surface Area (TPSA) 435.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8,9,12,13,14,24,25,26,30,31,34,35,36,45-Pentadecahydroxy-29-methyl-3,18,20,40,42-pentaoxanonacyclo[26.13.3.137,41.02,19.05,10.011,16.022,27.032,44.033,38]pentatetraconta-5,7,9,11,13,15,22,24,26,28,30,32(44),33(38),34,36-pentadecaene-4,17,21,39,43-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6989 69.89%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6315 63.15%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.7332 73.32%
OATP1B3 inhibitior + 0.9778 97.78%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7209 72.09%
P-glycoprotein inhibitior + 0.6849 68.49%
P-glycoprotein substrate - 0.7750 77.50%
CYP3A4 substrate + 0.5903 59.03%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8369 83.69%
CYP3A4 inhibition - 0.8508 85.08%
CYP2C9 inhibition - 0.8996 89.96%
CYP2C19 inhibition - 0.9432 94.32%
CYP2D6 inhibition - 0.9699 96.99%
CYP1A2 inhibition - 0.6402 64.02%
CYP2C8 inhibition - 0.5803 58.03%
CYP inhibitory promiscuity - 0.9197 91.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6871 68.71%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8759 87.59%
Skin irritation - 0.5349 53.49%
Skin corrosion - 0.8761 87.61%
Ames mutagenesis + 0.6246 62.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8677 86.77%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7014 70.14%
Acute Oral Toxicity (c) III 0.4495 44.95%
Estrogen receptor binding + 0.7910 79.10%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding - 0.5256 52.56%
Glucocorticoid receptor binding + 0.6077 60.77%
Aromatase binding - 0.6146 61.46%
PPAR gamma + 0.6456 64.56%
Honey bee toxicity - 0.8311 83.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9424 94.24%

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 96.25% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.10% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.08% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.55% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.92% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.84% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.56% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.08% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.43% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 85.39% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.54% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.17% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.36% 90.71%
CHEMBL4530 P00488 Coagulation factor XIII 80.99% 96.00%

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.
Quercus robur

Cross-Links

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PubChem 162962892
LOTUS LTS0093420
wikiData Q105200301