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Verrulactone E

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 465ce1fb-524d-4291-a9da-467b46b2b60f
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (2R,3R,15S)-7,15,19,25,26-pentahydroxy-9,17-dimethoxy-3-methyl-4,22-dioxaheptacyclo[14.10.2.02,15.03,12.06,11.020,28.023,27]octacosa-1(26),6(11),7,9,12,16,18,20(28),23(27),24-decaene-5,14,21-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H20O12/c1-28-11(10-4-9(38-2)5-12(30)18(10)27(36)41-28)6-17(33)29(37)23-16(39-3)7-13(31)19-21(23)20-15(40-26(19)35)8-14(32)24(34)22(20)25(28)29/h4-8,25,30-32,34,37H,1-3H3/t25-,28-,29+/m0/s1
InChI Key CEKWTIRZBYIWGH-OWPQXHQJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H20O12
Molecular Weight 560.50 g/mol
Exact Mass 560.09547607 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Verrulactone E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9428 94.28%
Caco-2 - 0.7431 74.31%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7139 71.39%
OATP2B1 inhibitior + 0.5713 57.13%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8811 88.11%
P-glycoprotein inhibitior + 0.7356 73.56%
P-glycoprotein substrate + 0.6372 63.72%
CYP3A4 substrate + 0.7018 70.18%
CYP2C9 substrate + 0.6307 63.07%
CYP2D6 substrate - 0.8823 88.23%
CYP3A4 inhibition - 0.7662 76.62%
CYP2C9 inhibition - 0.8332 83.32%
CYP2C19 inhibition - 0.6280 62.80%
CYP2D6 inhibition - 0.9053 90.53%
CYP1A2 inhibition - 0.8470 84.70%
CYP2C8 inhibition + 0.7759 77.59%
CYP inhibitory promiscuity - 0.7256 72.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.5517 55.17%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.7911 79.11%
Skin irritation - 0.6977 69.77%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5201 52.01%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8103 81.03%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5272 52.72%
Estrogen receptor binding + 0.8157 81.57%
Androgen receptor binding + 0.7682 76.82%
Thyroid receptor binding + 0.5583 55.83%
Glucocorticoid receptor binding + 0.7841 78.41%
Aromatase binding + 0.6480 64.80%
PPAR gamma + 0.7456 74.56%
Honey bee toxicity - 0.7454 74.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5249 52.49%
Fish aquatic toxicity + 0.9856 98.56%

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 99.70% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.43% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.65% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.52% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.73% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.46% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.44% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.21% 86.33%
CHEMBL2535 P11166 Glucose transporter 89.26% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.56% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.20% 94.42%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.74% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.73% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.30% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.18% 97.14%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.46% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.21% 92.62%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.03% 96.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.08% 93.99%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.93% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.61% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 83.28% 90.20%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.32% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.20% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.93% 96.38%
CHEMBL4581 P52732 Kinesin-like protein 1 81.92% 93.18%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.37% 96.09%

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 132558601
LOTUS LTS0256327
wikiData Q105102367