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CID 139589289

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 49539092-4b07-4497-ad64-9dadb179f9c2
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (10S)-24-hydroxy-10,23-dimethoxy-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H19NO9/c1-35-20-10-19-17(9-18(20)30)23(31)22-25(33)21-14(24(32)26(22)38-19)4-3-12-7-13-11-28(36-2)29(5-6-37-28)27(34)16(13)8-15(12)21/h3-4,7-10,30H,5-6,11H2,1-2H3/t28-/m0/s1
InChI Key JQHVKHVBFDXYKS-NDEPHWFRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H19NO9
Molecular Weight 513.40 g/mol
Exact Mass 513.10598118 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139589289

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8803 88.03%
Caco-2 - 0.7976 79.76%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5618 56.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9166 91.66%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7873 78.73%
P-glycoprotein inhibitior + 0.8415 84.15%
P-glycoprotein substrate + 0.7844 78.44%
CYP3A4 substrate + 0.6749 67.49%
CYP2C9 substrate - 0.7752 77.52%
CYP2D6 substrate - 0.8157 81.57%
CYP3A4 inhibition - 0.5884 58.84%
CYP2C9 inhibition - 0.7129 71.29%
CYP2C19 inhibition - 0.6496 64.96%
CYP2D6 inhibition - 0.8972 89.72%
CYP1A2 inhibition - 0.7666 76.66%
CYP2C8 inhibition + 0.5424 54.24%
CYP inhibitory promiscuity - 0.7729 77.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5875 58.75%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9331 93.31%
Skin irritation - 0.8168 81.68%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6137 61.37%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8821 88.21%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5328 53.28%
Acute Oral Toxicity (c) III 0.7087 70.87%
Estrogen receptor binding + 0.8100 81.00%
Androgen receptor binding + 0.7669 76.69%
Thyroid receptor binding - 0.5153 51.53%
Glucocorticoid receptor binding + 0.8315 83.15%
Aromatase binding + 0.6285 62.85%
PPAR gamma + 0.7037 70.37%
Honey bee toxicity - 0.7620 76.20%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6135 61.35%
Fish aquatic toxicity + 0.9187 91.87%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.62% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.33% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.11% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.88% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.16% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.14% 96.21%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 93.05% 80.78%
CHEMBL1951 P21397 Monoamine oxidase A 92.73% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.96% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.51% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.04% 96.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.07% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.90% 82.38%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.81% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.58% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.94% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.88% 96.09%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.51% 95.53%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.96% 93.99%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 83.42% 95.72%
CHEMBL2535 P11166 Glucose transporter 82.92% 98.75%
CHEMBL5747 Q92793 CREB-binding protein 82.73% 95.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.57% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.49% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.41% 97.14%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.00% 98.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.82% 92.98%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.12% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139589289
LOTUS LTS0063814
wikiData Q105133489