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(3S,6S,9S,12R,18S)-3-[(4-hydroxyphenyl)methyl]-6-[(2R)-3-methylbutan-2-yl]-12-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

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 2406537a-7b7f-4154-b012-047e5517975d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S,9S,12R,18S)-3-[(4-hydroxyphenyl)methyl]-6-[(2R)-3-methylbutan-2-yl]-12-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52N6O7/c1-18(2)15-24-30(43)38-28(20(5)6)32(45)39-29(21(7)19(3)4)33(46)37-25(16-22-10-12-23(41)13-11-22)34(47)40-14-8-9-26(40)31(44)35-17-27(42)36-24/h10-13,18-21,24-26,28-29,41H,8-9,14-17H2,1-7H3,(H,35,44)(H,36,42)(H,37,46)(H,38,43)(H,39,45)/t21-,24-,25+,26+,28+,29+/m1/s1
InChI Key LFELFTJBYYSIJD-YFNZESSBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52N6O7
Molecular Weight 656.80 g/mol
Exact Mass 656.38974802 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6S,9S,12R,18S)-3-[(4-hydroxyphenyl)methyl]-6-[(2R)-3-methylbutan-2-yl]-12-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8839 88.39%
Caco-2 - 0.8490 84.90%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7480 74.80%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8613 86.13%
OATP1B3 inhibitior + 0.9397 93.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8913 89.13%
P-glycoprotein inhibitior + 0.7328 73.28%
P-glycoprotein substrate + 0.8790 87.90%
CYP3A4 substrate + 0.6492 64.92%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.9117 91.17%
CYP2C9 inhibition - 0.9007 90.07%
CYP2C19 inhibition - 0.7848 78.48%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition - 0.9721 97.21%
CYP2C8 inhibition + 0.5827 58.27%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6636 66.36%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9367 93.67%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4612 46.12%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation - 0.9015 90.15%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6888 68.88%
Acute Oral Toxicity (c) III 0.6509 65.09%
Estrogen receptor binding + 0.7363 73.63%
Androgen receptor binding + 0.6281 62.81%
Thyroid receptor binding + 0.5424 54.24%
Glucocorticoid receptor binding + 0.6774 67.74%
Aromatase binding + 0.6200 62.00%
PPAR gamma + 0.7215 72.15%
Honey bee toxicity - 0.8346 83.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.6541 65.41%

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 99.77% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.60% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.41% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.39% 90.08%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 96.74% 96.69%
CHEMBL3524 P56524 Histone deacetylase 4 96.00% 92.97%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.36% 90.93%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 95.12% 99.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.76% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.17% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.55% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.44% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 90.34% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 89.49% 97.05%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.57% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.51% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.09% 85.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.40% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.09% 99.18%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.92% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.95% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.76% 83.82%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 85.13% 94.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.74% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.44% 100.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.57% 91.76%
CHEMBL4616 Q92847 Ghrelin receptor 82.79% 92.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.53% 94.75%
CHEMBL206 P03372 Estrogen receptor alpha 81.81% 97.64%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.50% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.70% 97.14%

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.
Annona glabra

Cross-Links

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PubChem 162875582
LOTUS LTS0011230
wikiData Q105150977