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7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-Pentadecahydroxy-46-methoxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-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 103b0745-83ed-4f82-929a-a81fc1c66577
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-methoxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H28O26/c1-63-35-21-20-18(30(54)33(57)31(21)55)17-19-16(28(52)32(56)29(17)53)15-8(4-11(45)24(48)27(15)51)39(59)65-12-5-64-38(58)6-2-9(43)22(46)25(49)13(6)14-7(3-10(44)23(47)26(14)50)40(60)66-34(12)36(67-41(19)61)37(35)68-42(20)62/h2-4,12,34-37,43-57H,5H2,1H3
InChI Key OPNYHRJANMQUFU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H28O26
Molecular Weight 948.70 g/mol
Exact Mass 948.08688099 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 26
H-Bond Donor 15
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-Pentadecahydroxy-46-methoxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6571 65.71%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6192 61.92%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.9636 96.36%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8305 83.05%
P-glycoprotein inhibitior + 0.7149 71.49%
P-glycoprotein substrate - 0.6347 63.47%
CYP3A4 substrate + 0.6225 62.25%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8401 84.01%
CYP3A4 inhibition - 0.8355 83.55%
CYP2C9 inhibition - 0.8820 88.20%
CYP2C19 inhibition - 0.8820 88.20%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.7662 76.62%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8869 88.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6683 66.83%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.8897 88.97%
Skin irritation - 0.7972 79.72%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.5846 58.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8349 83.49%
Micronuclear + 0.7733 77.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8754 87.54%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5321 53.21%
Acute Oral Toxicity (c) III 0.7355 73.55%
Estrogen receptor binding + 0.8259 82.59%
Androgen receptor binding + 0.7674 76.74%
Thyroid receptor binding + 0.5446 54.46%
Glucocorticoid receptor binding + 0.6976 69.76%
Aromatase binding - 0.5473 54.73%
PPAR gamma + 0.7255 72.55%
Honey bee toxicity - 0.6942 69.42%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8074 80.74%

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 98.93% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.12% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.11% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.42% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.58% 85.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.06% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.73% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.80% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.93% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.91% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.66% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.43% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.80% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.58% 99.17%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.66% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.55% 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.
Pleroma semidecandrum

Cross-Links

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PubChem 162846853
LOTUS LTS0179600
wikiData Q105196462