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(7R,10S,17S)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione

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 26d0fb62-c676-444e-b7e3-f000dcc2c1f3
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (7R,10S,17S)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione
SMILES (Canonical) CCC1=CC2=C(C(=C3C4=C2OCOC4CC5=C3C(=C6C(=C5OC)OC7=C(C6=O)C(CCC7O)O)O)O)C(=O)N1C
SMILES (Isomeric) CCC1=CC2=C(C(=C3C4=C2OCO[C@H]4CC5=C3C(=C6C(=C5OC)OC7=C(C6=O)[C@@H](CC[C@@H]7O)O)O)O)C(=O)N1C
InChI InChI=1S/C29H27NO10/c1-4-10-7-11-17(29(36)30(10)2)23(34)20-16-12(8-15-19(20)25(11)39-9-38-15)26(37-3)28-21(22(16)33)24(35)18-13(31)5-6-14(32)27(18)40-28/h7,13-15,31-34H,4-6,8-9H2,1-3H3/t13-,14+,15+/m1/s1
InChI Key SLGIZIDCEVQLHR-ILXRZTDVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H27NO10
Molecular Weight 549.50 g/mol
Exact Mass 549.16349606 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,10S,17S)-24-ethyl-3,7,10,28-tetrahydroxy-14-methoxy-25-methyl-12,18,20-trioxa-25-azaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-1(28),2(15),3,6(11),13,21(29),22(27),23-octaene-5,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7008 70.08%
Caco-2 - 0.7835 78.35%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.4427 44.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6160 61.60%
P-glycoprotein inhibitior - 0.4448 44.48%
P-glycoprotein substrate + 0.7338 73.38%
CYP3A4 substrate + 0.6802 68.02%
CYP2C9 substrate - 0.5930 59.30%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition + 0.6579 65.79%
CYP2C9 inhibition - 0.8011 80.11%
CYP2C19 inhibition - 0.7319 73.19%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition - 0.6989 69.89%
CYP2C8 inhibition + 0.6208 62.08%
CYP inhibitory promiscuity - 0.6888 68.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5819 58.19%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.8181 81.81%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis + 0.5582 55.82%
Human Ether-a-go-go-Related Gene inhibition - 0.4700 47.00%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8993 89.93%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9381 93.81%
Acute Oral Toxicity (c) III 0.6722 67.22%
Estrogen receptor binding + 0.7701 77.01%
Androgen receptor binding + 0.7253 72.53%
Thyroid receptor binding + 0.5970 59.70%
Glucocorticoid receptor binding + 0.7734 77.34%
Aromatase binding + 0.6429 64.29%
PPAR gamma + 0.6291 62.91%
Honey bee toxicity - 0.7272 72.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7666 76.66%

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
CHEMBL2581 P07339 Cathepsin D 97.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.07% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.33% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.19% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.37% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.18% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.68% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.04% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.92% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.67% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.70% 94.42%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.12% 93.99%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.74% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.25% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.26% 99.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.84% 95.34%
CHEMBL1871 P10275 Androgen Receptor 80.26% 96.43%

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 163053453
LOTUS LTS0257277
wikiData Q105255303