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N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-15-hydroxy-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,18-pentaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide

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 595fbde4-0ec3-408d-a0b5-4988eac93035
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-15-hydroxy-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,18-pentaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
SMILES (Canonical) C1CC2C(=O)NC(C(C(=O)NC(C(=O)NC(C=CC(=O)NCC(C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O)CCCN=C(N)N
SMILES (Isomeric) C1CC2C(=O)NC(C(C(=O)NC(C(=O)NC(C=CC(=O)NCC(C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O)CCCN=C(N)N
InChI InChI=1S/C36H47N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,31,47,49H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)
InChI Key UBDVHSRQXRQYDR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H47N9O8
Molecular Weight 733.80 g/mol
Exact Mass 733.35475949 g/mol
Topological Polar Surface Area (TPSA) 271.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.16
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[12-benzyl-16-[3-(diaminomethylideneamino)propyl]-15-hydroxy-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,18-pentaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6530 65.30%
Caco-2 - 0.8985 89.85%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4888 48.88%
OATP2B1 inhibitior + 0.5590 55.90%
OATP1B1 inhibitior + 0.8187 81.87%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9381 93.81%
P-glycoprotein inhibitior + 0.7599 75.99%
P-glycoprotein substrate + 0.8444 84.44%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate - 0.8270 82.70%
CYP3A4 inhibition - 0.8783 87.83%
CYP2C9 inhibition - 0.8628 86.28%
CYP2C19 inhibition - 0.8617 86.17%
CYP2D6 inhibition - 0.8768 87.68%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition + 0.8010 80.10%
CYP inhibitory promiscuity - 0.9683 96.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5962 59.62%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9281 92.81%
Skin irritation - 0.7393 73.93%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis + 0.5546 55.46%
Human Ether-a-go-go-Related Gene inhibition - 0.6170 61.70%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.5852 58.52%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5632 56.32%
Acute Oral Toxicity (c) III 0.5989 59.89%
Estrogen receptor binding + 0.8094 80.94%
Androgen receptor binding + 0.6855 68.55%
Thyroid receptor binding + 0.5925 59.25%
Glucocorticoid receptor binding + 0.6295 62.95%
Aromatase binding - 0.4937 49.37%
PPAR gamma + 0.7339 73.39%
Honey bee toxicity - 0.7766 77.66%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8254 82.54%

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 99.45% 98.95%
CHEMBL204 P00734 Thrombin 98.94% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 96.00% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.63% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.37% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.66% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.37% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.26% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.75% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.52% 93.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.03% 93.40%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.07% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.73% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.94% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 86.87% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.18% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.10% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.55% 82.69%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.92% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.34% 82.38%
CHEMBL1978 P11511 Cytochrome P450 19A1 82.87% 91.76%
CHEMBL217 P14416 Dopamine D2 receptor 82.21% 95.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.79% 95.83%
CHEMBL4208 P20618 Proteasome component C5 80.74% 90.00%

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 74066427
LOTUS LTS0006020
wikiData Q105269243