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SureCN10065023

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 ad78e437-c71c-4ee0-88fb-95c2f3857436
Taxonomy Lignans, neolignans and related compounds > Lignan lactones
IUPAC Name [(9R,14R)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetate
SMILES (Canonical) CC(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
SMILES (Isomeric) CC(=O)O[C@@H]1C2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
InChI InChI=1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16?,21+/m1/s1
InChI Key XJTXBUKLGQCZHC-RWPZGMTISA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C24H24O9
Molecular Weight 456.40 g/mol
Exact Mass 456.14203234 g/mol
Topological Polar Surface Area (TPSA) 98.80 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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CHEMBL154064
ACon1_001754
AC1L9DVQ
SureCN10065023

2D Structure

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2D Structure of SureCN10065023

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9857 98.57%
Caco-2 + 0.6525 65.25%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7554 75.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8690 86.90%
OATP1B3 inhibitior + 0.9682 96.82%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.8038 80.38%
P-glycoprotein substrate - 0.6293 62.93%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8212 82.12%
CYP3A4 inhibition + 0.8726 87.26%
CYP2C9 inhibition + 0.8130 81.30%
CYP2C19 inhibition + 0.8866 88.66%
CYP2D6 inhibition - 0.7550 75.50%
CYP1A2 inhibition + 0.5063 50.63%
CYP2C8 inhibition + 0.5967 59.67%
CYP inhibitory promiscuity + 0.7665 76.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9343 93.43%
Carcinogenicity (trinary) Non-required 0.4880 48.80%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.8814 88.14%
Skin irritation - 0.8582 85.82%
Skin corrosion - 0.9705 97.05%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7298 72.98%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.5451 54.51%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5481 54.81%
Acute Oral Toxicity (c) III 0.5685 56.85%
Estrogen receptor binding + 0.8557 85.57%
Androgen receptor binding + 0.7084 70.84%
Thyroid receptor binding + 0.6308 63.08%
Glucocorticoid receptor binding + 0.9114 91.14%
Aromatase binding - 0.6331 63.31%
PPAR gamma + 0.7125 71.25%
Honey bee toxicity - 0.6606 66.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5349 53.49%
Fish aquatic toxicity + 0.9929 99.29%

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 97.60% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 97.56% 96.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.44% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.32% 96.77%
CHEMBL2581 P07339 Cathepsin D 94.55% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.57% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.51% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.29% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.98% 94.80%
CHEMBL340 P08684 Cytochrome P450 3A4 88.44% 91.19%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.41% 80.96%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.17% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.08% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.00% 99.17%
CHEMBL2535 P11166 Glucose transporter 87.26% 98.75%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.27% 82.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.26% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.00% 96.95%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.91% 96.86%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.54% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.36% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.84% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.42% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.96% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.86% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.71% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.22% 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.
Steganotaenia araliacea

Cross-Links

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PubChem 118701451
LOTUS LTS0042489
wikiData Q104402581