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10-(3-Hydroxyphenyl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2(7),3,5,8(27),11(16),12,14,22,25-decaene-5,12,24-triol

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 a22294de-e865-41a3-beb4-f6b4a23372c6
Taxonomy Benzenoids > Indanes
IUPAC Name 10-(3-hydroxyphenyl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2(7),3,5,8(27),11(16),12,14,22,25-decaene-5,12,24-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H27NO4/c34-23-5-2-4-22(15-23)32-17-21-18-33(30(32)14-20-3-1-6-28(36)31(20)32)12-11-19-7-9-26(29(37)13-19)25-10-8-24(35)16-27(21)25/h1-10,13,15-16,18,30,34-37H,11-12,14,17H2
InChI Key XYRPFAQDABXKMI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H27NO4
Molecular Weight 489.60 g/mol
Exact Mass 489.19400834 g/mol
Topological Polar Surface Area (TPSA) 84.20 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-(3-Hydroxyphenyl)-19-azahexacyclo[20.2.2.18,19.02,7.010,18.011,16]heptacosa-1(24),2(7),3,5,8(27),11(16),12,14,22,25-decaene-5,12,24-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9656 96.56%
Caco-2 - 0.7779 77.79%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8738 87.38%
OATP2B1 inhibitior - 0.5658 56.58%
OATP1B1 inhibitior + 0.8844 88.44%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8416 84.16%
P-glycoprotein inhibitior + 0.7356 73.56%
P-glycoprotein substrate + 0.7406 74.06%
CYP3A4 substrate + 0.6336 63.36%
CYP2C9 substrate + 0.5827 58.27%
CYP2D6 substrate + 0.6046 60.46%
CYP3A4 inhibition - 0.6465 64.65%
CYP2C9 inhibition - 0.6985 69.85%
CYP2C19 inhibition - 0.7427 74.27%
CYP2D6 inhibition + 0.5372 53.72%
CYP1A2 inhibition + 0.6205 62.05%
CYP2C8 inhibition + 0.5514 55.14%
CYP inhibitory promiscuity + 0.7811 78.11%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8761 87.61%
Skin irritation - 0.7490 74.90%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8859 88.59%
Micronuclear + 0.6000 60.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8193 81.93%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8367 83.67%
Acute Oral Toxicity (c) III 0.5128 51.28%
Estrogen receptor binding + 0.7512 75.12%
Androgen receptor binding + 0.8126 81.26%
Thyroid receptor binding + 0.6036 60.36%
Glucocorticoid receptor binding + 0.7843 78.43%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.8298 82.98%
Honey bee toxicity - 0.8165 81.65%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9529 95.29%

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
CHEMBL236 P41143 Delta opioid receptor 99.94% 99.35%
CHEMBL233 P35372 Mu opioid receptor 99.10% 97.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.74% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 96.84% 95.62%
CHEMBL1951 P21397 Monoamine oxidase A 95.23% 91.49%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.15% 93.40%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.13% 94.62%
CHEMBL237 P41145 Kappa opioid receptor 93.32% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.31% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.75% 97.09%
CHEMBL2535 P11166 Glucose transporter 87.39% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.06% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 86.47% 91.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.25% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.76% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.71% 96.39%
CHEMBL240 Q12809 HERG 85.13% 89.76%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.88% 92.94%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 84.72% 83.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.25% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.66% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.86% 93.04%
CHEMBL238 Q01959 Dopamine transporter 82.78% 95.88%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.59% 91.71%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.49% 95.53%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.00% 91.79%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.34% 85.49%

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 162902699
LOTUS LTS0254741
wikiData Q105344638