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Blepharismin

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 f4216d34-19f3-4b76-835d-ce0ec4e9df73
Taxonomy Benzenoids > Perylenequinones
IUPAC Name 5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-di(propan-2-yl)octacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H30O11/c1-11(2)19-36(47)32-30-28-26-22(15(43)9-17(45)24(26)40(51)34(30)38(19)49)21(13-5-7-14(42)8-6-13)23-16(44)10-18(46)25-27(23)29(28)31-33(32)37(48)20(12(3)4)39(50)35(31)41(25)52/h5-12,21,42-50H,1-4H3
InChI Key FRDONCXLMWOCKJ-UHFFFAOYSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C41H30O11
Molecular Weight 698.70 g/mol
Exact Mass 698.17881177 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.29
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 3

Synonyms

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5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-di(propan-2-yl)octacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione

2D Structure

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2D Structure of Blepharismin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.8163 81.63%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8584 85.84%
OATP2B1 inhibitior + 0.7154 71.54%
OATP1B1 inhibitior + 0.7881 78.81%
OATP1B3 inhibitior - 0.5000 50.00%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.7913 79.13%
P-glycoprotein inhibitior + 0.5788 57.88%
P-glycoprotein substrate - 0.7691 76.91%
CYP3A4 substrate + 0.5179 51.79%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8240 82.40%
CYP3A4 inhibition - 0.6718 67.18%
CYP2C9 inhibition + 0.7655 76.55%
CYP2C19 inhibition - 0.6131 61.31%
CYP2D6 inhibition - 0.8288 82.88%
CYP1A2 inhibition + 0.8185 81.85%
CYP2C8 inhibition - 0.5972 59.72%
CYP inhibitory promiscuity - 0.5200 52.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8596 85.96%
Carcinogenicity (trinary) Non-required 0.6662 66.62%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.6477 64.77%
Skin irritation - 0.6920 69.20%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8577 85.77%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5068 50.68%
skin sensitisation - 0.8460 84.60%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.6339 63.39%
Acute Oral Toxicity (c) III 0.7801 78.01%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.7526 75.26%
Thyroid receptor binding + 0.5700 57.00%
Glucocorticoid receptor binding + 0.6850 68.50%
Aromatase binding - 0.5482 54.82%
PPAR gamma + 0.7111 71.11%
Honey bee toxicity - 0.8860 88.60%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9949 99.49%

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 97.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.14% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.58% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.11% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.04% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.42% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.35% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.90% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.88% 89.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.66% 97.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.09% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 11767671
LOTUS LTS0062390
wikiData Q105000124