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(2S,5R,6S,7S,8R,10S,11R,12E,15R,16E)-5-(1H-indol-2-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,16,19-tetraene-3,18-dione

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 21017020-4de6-41c3-85c0-212323f43db0
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (2S,5R,6S,7S,8R,10S,11R,12E,15R,16E)-5-(1H-indol-2-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,16,19-tetraene-3,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H35N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(16-21-15-20-9-5-6-11-23(20)33-21)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-15,17,19,22,25,27,29,33-34H,8,16H2,1-4H3,(H,35,37)/b10-7+,18-14+/t17-,19+,22+,25-,27-,29+,31-,32+/m1/s1
InChI Key IDQATFGCKXEYMA-MXJHGEPBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H35N3O3
Molecular Weight 509.60 g/mol
Exact Mass 509.26784199 g/mol
Topological Polar Surface Area (TPSA) 90.30 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.24
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,5R,6S,7S,8R,10S,11R,12E,15R,16E)-5-(1H-indol-2-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,16,19-tetraene-3,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.7342 73.42%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Plasma membrane 0.4316 43.16%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8419 84.19%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9963 99.63%
P-glycoprotein inhibitior + 0.8755 87.55%
P-glycoprotein substrate + 0.6637 66.37%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition + 0.5419 54.19%
CYP2C9 inhibition + 0.5950 59.50%
CYP2C19 inhibition + 0.6012 60.12%
CYP2D6 inhibition - 0.8476 84.76%
CYP1A2 inhibition - 0.5402 54.02%
CYP2C8 inhibition + 0.7172 71.72%
CYP inhibitory promiscuity + 0.9508 95.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4546 45.46%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9509 95.09%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7549 75.49%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5611 56.11%
skin sensitisation - 0.8304 83.04%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6937 69.37%
Acute Oral Toxicity (c) III 0.3738 37.38%
Estrogen receptor binding + 0.7869 78.69%
Androgen receptor binding + 0.7322 73.22%
Thyroid receptor binding + 0.6954 69.54%
Glucocorticoid receptor binding + 0.8332 83.32%
Aromatase binding + 0.6096 60.96%
PPAR gamma + 0.7967 79.67%
Honey bee toxicity - 0.6818 68.18%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5253 52.53%
Fish aquatic toxicity + 0.9142 91.42%

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
CHEMBL1937 Q92769 Histone deacetylase 2 97.54% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.83% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.11% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.99% 91.11%
CHEMBL325 Q13547 Histone deacetylase 1 92.49% 95.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.55% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.16% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.03% 93.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.67% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.44% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.45% 88.56%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.33% 85.49%
CHEMBL3401 O75469 Pregnane X receptor 88.47% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.56% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.44% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.95% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.50% 94.80%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.36% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.87% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.36% 96.39%
CHEMBL230 P35354 Cyclooxygenase-2 84.99% 89.63%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.56% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.90% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.05% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.70% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.51% 100.00%

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 163104397
LOTUS LTS0155535
wikiData Q105111458