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Murrayazolinine

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 8a73cb1d-3dce-4fc8-9a89-ebb55a4f832a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 2-(13,16-dimethyl-15-oxa-4-azapentacyclo[14.3.1.02,14.03,11.05,10]icosa-2(14),3(11),5,7,9,12-hexaen-19-yl)propan-2-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,26-21(13)19)10-9-17(16)22(2,3)25/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3
InChI Key VAFPWCIGDGFJNB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H27NO2
Molecular Weight 349.50 g/mol
Exact Mass 349.204179104 g/mol
Topological Polar Surface Area (TPSA) 45.30 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.44
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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DTXSID101317047
2-Heptadecyl-5,6-dihydro-4,6,6-trimethyl-4H-1,3-Oxazine
1,2,3,4,5,13-Hexahydro-a,a,5,7-tetramethyl-1,5-methanooxocino[3,2-a]carbazole-2-methanol, 9CI
49620-01-1

2D Structure

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2D Structure of Murrayazolinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.7563 75.63%
Blood Brain Barrier + 0.6379 63.79%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6901 69.01%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8479 84.79%
P-glycoprotein inhibitior - 0.4831 48.31%
P-glycoprotein substrate - 0.6400 64.00%
CYP3A4 substrate + 0.6666 66.66%
CYP2C9 substrate - 0.5875 58.75%
CYP2D6 substrate + 0.3677 36.77%
CYP3A4 inhibition - 0.8261 82.61%
CYP2C9 inhibition - 0.8212 82.12%
CYP2C19 inhibition - 0.6955 69.55%
CYP2D6 inhibition - 0.8380 83.80%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8314 83.14%
CYP inhibitory promiscuity - 0.5888 58.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8635 86.35%
Skin irritation - 0.8090 80.90%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8352 83.52%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5652 56.52%
skin sensitisation - 0.7972 79.72%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8813 88.13%
Acute Oral Toxicity (c) III 0.6315 63.15%
Estrogen receptor binding + 0.8820 88.20%
Androgen receptor binding + 0.7620 76.20%
Thyroid receptor binding + 0.7954 79.54%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.7785 77.85%
PPAR gamma + 0.6577 65.77%
Honey bee toxicity - 0.8720 87.20%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.9095 90.95%

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 98.55% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.17% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.55% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.76% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.21% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.80% 98.95%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 90.64% 85.49%
CHEMBL1951 P21397 Monoamine oxidase A 90.40% 91.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.09% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.90% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.56% 96.09%
CHEMBL240 Q12809 HERG 87.62% 89.76%
CHEMBL1937 Q92769 Histone deacetylase 2 86.45% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.26% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.01% 92.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.67% 88.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.71% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.66% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.46% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.02% 97.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.60% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.47% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.02% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.87% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.59% 100.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.27% 95.48%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.01% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.79% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.63% 94.23%

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.
Bergera euchrestifolia

Cross-Links

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PubChem 101856126
LOTUS LTS0009757
wikiData Q105282685