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Erycibenin C

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 4ab35a17-e165-4526-94a4-e86481197da7
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
IUPAC Name (1S,12S)-1,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
SMILES (Canonical) COC1=CC2=C(C=C1)C3C(CO2)(C4=CC5=C(C=C4O3)OCO5)OC
SMILES (Isomeric) COC1=CC2=C(C=C1)[C@H]3[C@@](CO2)(C4=CC5=C(C=C4O3)OCO5)OC
InChI InChI=1S/C18H16O6/c1-19-10-3-4-11-13(5-10)21-8-18(20-2)12-6-15-16(23-9-22-15)7-14(12)24-17(11)18/h3-7,17H,8-9H2,1-2H3/t17-,18+/m0/s1
InChI Key KSCLRZILZVMUPZ-ZWKOTPCHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H16O6
Molecular Weight 328.30 g/mol
Exact Mass 328.09468823 g/mol
Topological Polar Surface Area (TPSA) 55.40 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.79
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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(1S,12S)-1,16-dimethoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13(18),14,16-hexaene
(1S,12S)-1,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
RefChem:137687
857249-90-2
CHEMBL240929

2D Structure

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2D Structure of Erycibenin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9803 98.03%
Caco-2 + 0.7320 73.20%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5699 56.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9127 91.27%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7455 74.55%
P-glycoprotein inhibitior - 0.4302 43.02%
P-glycoprotein substrate - 0.7323 73.23%
CYP3A4 substrate + 0.5577 55.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3564 35.64%
CYP3A4 inhibition + 0.5652 56.52%
CYP2C9 inhibition - 0.6567 65.67%
CYP2C19 inhibition + 0.7667 76.67%
CYP2D6 inhibition + 0.6433 64.33%
CYP1A2 inhibition - 0.5511 55.11%
CYP2C8 inhibition - 0.6198 61.98%
CYP inhibitory promiscuity + 0.7013 70.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4236 42.36%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.6385 63.85%
Skin irritation - 0.8064 80.64%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5703 57.03%
Micronuclear + 0.5459 54.59%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.6374 63.74%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.6169 61.69%
Acute Oral Toxicity (c) III 0.7266 72.66%
Estrogen receptor binding + 0.8751 87.51%
Androgen receptor binding + 0.7080 70.80%
Thyroid receptor binding + 0.7195 71.95%
Glucocorticoid receptor binding + 0.7541 75.41%
Aromatase binding + 0.5422 54.22%
PPAR gamma + 0.8300 83.00%
Honey bee toxicity - 0.8208 82.08%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.8087 80.87%

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
CHEMBL240 Q12809 HERG 98.87% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.65% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.36% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.66% 94.80%
CHEMBL2039 P27338 Monoamine oxidase B 95.84% 92.51%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.93% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.53% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.39% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.60% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.03% 95.56%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 87.07% 93.24%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.01% 96.09%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.45% 80.96%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.05% 95.89%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.34% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.06% 97.36%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.01% 93.99%
CHEMBL4349 Q02083 N-acylsphingosine-amidohydrolase 84.23% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.07% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.33% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.80% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 80.72% 93.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.66% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.45% 90.24%

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.
Erycibe expansa

Cross-Links

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PubChem 44437743
NPASS NPC174522
LOTUS LTS0234494
wikiData Q105145349