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[(1S,2S,10R,12R,13R)-12-cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(2-oxopropanoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-19-yl] 2-hydroxyacetate

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 273271e1-e5a4-4ec6-81a2-cf9997a9b7f1
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzazocines
IUPAC Name [(1S,2S,10R,12R,13R)-12-cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(2-oxopropanoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-19-yl] 2-hydroxyacetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H34N4O10/c1-12-25(39)15-8-18-24-23-16(26(40)13(2)29(44-6)30(23)45-21(38)11-36)7-17(34(24)4)19(9-32)35(18)20(10-33-31(42)14(3)37)22(15)27(41)28(12)43-5/h17-20,24,36,40H,7-8,10-11H2,1-6H3,(H,33,42)/t17-,18+,19+,20+,24-/m1/s1
InChI Key GATZXGIUISULHU-WDDJOWQOSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C31H34N4O10
Molecular Weight 622.60 g/mol
Exact Mass 622.22749329 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.07
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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85411-35-4
[(1S,2S,10R,12R,13R)-12-cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(2-oxopropanoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-19-yl] 2-hydroxyacetate
106209-14-7
DTXSID10909959
7-Cyano-4-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-9-[(2-oxopropanamido)methyl]-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-1-yl hydroxyacetate
Acetic acid, hydroxy-, 7-cyano-9-(((1,2-dioxopropyl)amino)methyl)-1,5,6,7,9,14,14a,15-octahydro-10-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4-dioxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-13-yl ester, (6S-(6-alpha,7-alpha,9-beta,14a-alpha,15-alpha))-

2D Structure

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2D Structure of [(1S,2S,10R,12R,13R)-12-cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(2-oxopropanoylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-19-yl] 2-hydroxyacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9202 92.02%
Caco-2 - 0.8195 81.95%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4746 47.46%
OATP2B1 inhibitior - 0.7113 71.13%
OATP1B1 inhibitior + 0.8709 87.09%
OATP1B3 inhibitior + 0.9209 92.09%
MATE1 inhibitior - 0.8454 84.54%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7932 79.32%
P-glycoprotein inhibitior + 0.7115 71.15%
P-glycoprotein substrate + 0.8640 86.40%
CYP3A4 substrate + 0.6973 69.73%
CYP2C9 substrate - 0.8059 80.59%
CYP2D6 substrate - 0.8064 80.64%
CYP3A4 inhibition - 0.6807 68.07%
CYP2C9 inhibition - 0.7316 73.16%
CYP2C19 inhibition - 0.8070 80.70%
CYP2D6 inhibition - 0.8969 89.69%
CYP1A2 inhibition - 0.8130 81.30%
CYP2C8 inhibition + 0.6264 62.64%
CYP inhibitory promiscuity - 0.8544 85.44%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5880 58.80%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6210 62.10%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5247 52.47%
skin sensitisation - 0.8741 87.41%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8832 88.32%
Acute Oral Toxicity (c) III 0.6293 62.93%
Estrogen receptor binding + 0.7626 76.26%
Androgen receptor binding + 0.6897 68.97%
Thyroid receptor binding + 0.5479 54.79%
Glucocorticoid receptor binding + 0.7670 76.70%
Aromatase binding + 0.6661 66.61%
PPAR gamma + 0.6222 62.22%
Honey bee toxicity - 0.7167 71.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7555 75.55%

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
CHEMBL2581 P07339 Cathepsin D 99.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.74% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.50% 96.09%
CHEMBL2535 P11166 Glucose transporter 91.40% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.38% 95.56%
CHEMBL1871 P10275 Androgen Receptor 90.67% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.47% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.40% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.00% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.36% 94.33%
CHEMBL5028 O14672 ADAM10 82.34% 97.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.67% 96.25%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.31% 97.25%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.24% 95.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.08% 93.56%

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 160094
LOTUS LTS0254367
wikiData Q82879682