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12-Hydroxyspiro[2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-3,1'-cyclopropane]-4,16,26-trione

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 d8432d3b-15e1-4092-ae41-0a8fdb11e509
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name 12-hydroxyspiro[2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-3,1'-cyclopropane]-4,16,26-trione
SMILES (Canonical) C1CC12C(=O)N3C4N2C5C6=NC7=CC=CC=C7C(=O)N6C(CC4(C8=CC=CC=C83)O)C(=O)N5
SMILES (Isomeric) C1CC12C(=O)N3C4N2C5C6=NC7=CC=CC=C7C(=O)N6C(CC4(C8=CC=CC=C83)O)C(=O)N5
InChI InChI=1S/C24H19N5O4/c30-19-16-11-24(33)13-6-2-4-8-15(13)28-21(24)29(23(9-10-23)22(28)32)18(26-19)17-25-14-7-3-1-5-12(14)20(31)27(16)17/h1-8,16,18,21,33H,9-11H2,(H,26,30)
InChI Key KDEIHABGQBSWKG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H19N5O4
Molecular Weight 441.40 g/mol
Exact Mass 441.14370410 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-Hydroxyspiro[2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-3,1'-cyclopropane]-4,16,26-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.8098 80.98%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6879 68.79%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8983 89.83%
OATP1B3 inhibitior + 0.9428 94.28%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8286 82.86%
BSEP inhibitior + 0.7516 75.16%
P-glycoprotein inhibitior + 0.6496 64.96%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6633 66.33%
CYP2C9 substrate - 0.6040 60.40%
CYP2D6 substrate - 0.8656 86.56%
CYP3A4 inhibition - 0.8485 84.85%
CYP2C9 inhibition - 0.6340 63.40%
CYP2C19 inhibition - 0.7365 73.65%
CYP2D6 inhibition - 0.7935 79.35%
CYP1A2 inhibition - 0.6901 69.01%
CYP2C8 inhibition + 0.5532 55.32%
CYP inhibitory promiscuity - 0.7730 77.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5779 57.79%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9860 98.60%
Skin irritation - 0.8157 81.57%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6345 63.45%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5495 54.95%
Acute Oral Toxicity (c) III 0.5344 53.44%
Estrogen receptor binding + 0.7068 70.68%
Androgen receptor binding + 0.7705 77.05%
Thyroid receptor binding - 0.5069 50.69%
Glucocorticoid receptor binding + 0.6451 64.51%
Aromatase binding + 0.6586 65.86%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.8638 86.38%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.6955 69.55%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.35% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.84% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.79% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.95% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.86% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.90% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 91.57% 92.98%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.13% 93.99%
CHEMBL204 P00734 Thrombin 88.75% 96.01%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.43% 94.23%
CHEMBL2581 P07339 Cathepsin D 88.06% 98.95%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.82% 92.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.67% 91.11%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 85.62% 95.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.60% 93.40%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.09% 97.64%
CHEMBL217 P14416 Dopamine D2 receptor 83.63% 95.62%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.44% 96.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.05% 97.09%
CHEMBL2535 P11166 Glucose transporter 81.18% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.85% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.85% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.39% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 75951335
LOTUS LTS0229277
wikiData Q104170176