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7-(2-Hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol

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 bea6d42f-b493-4023-afb4-722d85eada98
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
SMILES (Canonical) CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C
SMILES (Isomeric) CC12CCC3C(C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)(C(CC(O3)C(C)(C)O)O)C
InChI InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3
InChI Key SVYIMXYKHRBHSG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H39NO3
Molecular Weight 437.60 g/mol
Exact Mass 437.29299411 g/mol
Topological Polar Surface Area (TPSA) 65.50 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-(2-Hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.6032 60.32%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5253 52.53%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8243 82.43%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9726 97.26%
P-glycoprotein inhibitior - 0.4566 45.66%
P-glycoprotein substrate + 0.5552 55.52%
CYP3A4 substrate + 0.6919 69.19%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.6788 67.88%
CYP3A4 inhibition - 0.9133 91.33%
CYP2C9 inhibition - 0.9303 93.03%
CYP2C19 inhibition - 0.8483 84.83%
CYP2D6 inhibition - 0.9245 92.45%
CYP1A2 inhibition + 0.5658 56.58%
CYP2C8 inhibition + 0.7133 71.33%
CYP inhibitory promiscuity - 0.8021 80.21%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5494 54.94%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9581 95.81%
Skin irritation - 0.7587 75.87%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7780 77.80%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8175 81.75%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7410 74.10%
Acute Oral Toxicity (c) III 0.5951 59.51%
Estrogen receptor binding + 0.9056 90.56%
Androgen receptor binding + 0.6413 64.13%
Thyroid receptor binding + 0.6712 67.12%
Glucocorticoid receptor binding + 0.7548 75.48%
Aromatase binding + 0.7851 78.51%
PPAR gamma + 0.5942 59.42%
Honey bee toxicity - 0.8239 82.39%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8811 88.11%

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 99.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.63% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.08% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.35% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.53% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.15% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.09% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.66% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.36% 94.23%
CHEMBL2581 P07339 Cathepsin D 89.13% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.34% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 86.77% 95.00%
CHEMBL3920 Q04759 Protein kinase C theta 85.38% 97.69%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.21% 96.39%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.17% 88.56%
CHEMBL1914 P06276 Butyrylcholinesterase 85.07% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.32% 94.00%
CHEMBL5028 O14672 ADAM10 83.97% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.12% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.51% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.46% 95.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.09% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.22% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 80.50% 97.79%

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 73154040
LOTUS LTS0245824
wikiData Q104197720