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10,11-Dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-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 be91b0f6-e520-47c6-aa30-33864eeea11d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 10,11-dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILES (Canonical) CC1C(=O)N2C(CCCN2)C(=O)NC(C(=O)NC(C(=O)N3C(CCCN3)C(=O)N4C(CCCN4)C(=O)N1C)C(C)C)CC(C)C
SMILES (Isomeric) CC1C(=O)N2C(CCCN2)C(=O)NC(C(=O)NC(C(=O)N3C(CCCN3)C(=O)N4C(CCCN4)C(=O)N1C)C(C)C)CC(C)C
InChI InChI=1S/C30H51N9O6/c1-17(2)16-20-25(40)35-24(18(3)4)30(45)39-23(12-9-15-33-39)29(44)38-22(11-8-14-32-38)28(43)36(6)19(5)27(42)37-21(26(41)34-20)10-7-13-31-37/h17-24,31-33H,7-16H2,1-6H3,(H,34,41)(H,35,40)
InChI Key NYDALYAIISZVCH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H51N9O6
Molecular Weight 633.80 g/mol
Exact Mass 633.39623038 g/mol
Topological Polar Surface Area (TPSA) 176.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.99
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,11-Dimethyl-21-(2-methylpropyl)-24-propan-2-yl-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6952 69.52%
Caco-2 - 0.8162 81.62%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6700 67.00%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8784 87.84%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6830 68.30%
P-glycoprotein inhibitior + 0.6834 68.34%
P-glycoprotein substrate + 0.7423 74.23%
CYP3A4 substrate + 0.5884 58.84%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate - 0.8307 83.07%
CYP3A4 inhibition - 0.9638 96.38%
CYP2C9 inhibition - 0.7436 74.36%
CYP2C19 inhibition - 0.8053 80.53%
CYP2D6 inhibition - 0.8958 89.58%
CYP1A2 inhibition - 0.9149 91.49%
CYP2C8 inhibition - 0.8574 85.74%
CYP inhibitory promiscuity - 0.9914 99.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5746 57.46%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.7668 76.68%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis - 0.5828 58.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5805 58.05%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8531 85.31%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5666 56.66%
Acute Oral Toxicity (c) III 0.6520 65.20%
Estrogen receptor binding + 0.7518 75.18%
Androgen receptor binding + 0.6775 67.75%
Thyroid receptor binding + 0.6268 62.68%
Glucocorticoid receptor binding + 0.5853 58.53%
Aromatase binding + 0.6441 64.41%
PPAR gamma + 0.6657 66.57%
Honey bee toxicity - 0.8676 86.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.6170 61.70%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.98% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.75% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.88% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.30% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.27% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.08% 96.31%
CHEMBL1902 P62942 FK506-binding protein 1A 91.68% 97.05%
CHEMBL3837 P07711 Cathepsin L 90.54% 96.61%
CHEMBL1949 P62937 Cyclophilin A 90.17% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.61% 96.47%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.59% 94.50%
CHEMBL4072 P07858 Cathepsin B 89.44% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.96% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.82% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.06% 90.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.94% 94.66%
CHEMBL228 P31645 Serotonin transporter 87.86% 95.51%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.43% 86.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.27% 91.03%
CHEMBL4616 Q92847 Ghrelin receptor 85.22% 92.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.36% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.05% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 83.11% 98.59%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.05% 92.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.38% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.60% 97.64%
CHEMBL3384 Q16512 Protein kinase N1 81.51% 80.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.37% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.30% 82.38%
CHEMBL299 P17252 Protein kinase C alpha 80.89% 98.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.70% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.04% 93.00%

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.
There are no matching plants.

Cross-Links

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PubChem 86576275
LOTUS LTS0181212
wikiData Q105187456