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(2S,10R,11R)-2,4-dihydroxy-10-(3-hydroxy-4-methoxyphenyl)-6-methoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one

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 f1fd3832-5864-4ca3-8dcf-a4c6c7b9953e
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name (2S,10R,11R)-2,4-dihydroxy-10-(3-hydroxy-4-methoxyphenyl)-6-methoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one
SMILES (Canonical) COC1=C(C=C(C=C1)C23C(C4=C(C2(C5=C(C=C(C=C5O3)OC)O)O)N=C6CCCN6C4=O)C7=CC=CC=C7)O
SMILES (Isomeric) COC1=C(C=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(C=C(C=C5O3)OC)O)O)N=C6CCCN6C4=O)C7=CC=CC=C7)O
InChI InChI=1S/C30H26N2O7/c1-37-18-14-20(34)26-22(15-18)39-30(17-10-11-21(38-2)19(33)13-17)25(16-7-4-3-5-8-16)24-27(29(26,30)36)31-23-9-6-12-32(23)28(24)35/h3-5,7-8,10-11,13-15,25,33-34,36H,6,9,12H2,1-2H3/t25-,29+,30+/m1/s1
InChI Key HAZNVZZZKLUVIF-CPESWEKQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26N2O7
Molecular Weight 526.50 g/mol
Exact Mass 526.17400117 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,10R,11R)-2,4-dihydroxy-10-(3-hydroxy-4-methoxyphenyl)-6-methoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9274 92.74%
Caco-2 - 0.7506 75.06%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6926 69.26%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7796 77.96%
P-glycoprotein inhibitior + 0.7804 78.04%
P-glycoprotein substrate + 0.5395 53.95%
CYP3A4 substrate + 0.6833 68.33%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8362 83.62%
CYP3A4 inhibition - 0.6675 66.75%
CYP2C9 inhibition - 0.7093 70.93%
CYP2C19 inhibition - 0.7684 76.84%
CYP2D6 inhibition - 0.8552 85.52%
CYP1A2 inhibition - 0.5358 53.58%
CYP2C8 inhibition + 0.7188 71.88%
CYP inhibitory promiscuity + 0.5245 52.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6394 63.94%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.8815 88.15%
Skin irritation - 0.8164 81.64%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6376 63.76%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6697 66.97%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4647 46.47%
Acute Oral Toxicity (c) III 0.5914 59.14%
Estrogen receptor binding + 0.7403 74.03%
Androgen receptor binding + 0.7827 78.27%
Thyroid receptor binding + 0.6044 60.44%
Glucocorticoid receptor binding + 0.7526 75.26%
Aromatase binding + 0.6908 69.08%
PPAR gamma + 0.6983 69.83%
Honey bee toxicity - 0.8266 82.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5249 52.49%
Fish aquatic toxicity - 0.5752 57.52%

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 97.86% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.64% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.76% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.72% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.96% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.61% 99.15%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.31% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.91% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.66% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.02% 93.40%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.55% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.93% 95.89%
CHEMBL2535 P11166 Glucose transporter 85.58% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.24% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.09% 82.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.61% 96.39%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.18% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.06% 97.14%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.97% 95.53%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.81% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.95% 95.78%
CHEMBL1255126 O15151 Protein Mdm4 80.33% 90.20%

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.
Aglaia gracilis

Cross-Links

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PubChem 101141821
LOTUS LTS0203220
wikiData Q105025152