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18-Benzyl-27-butan-2-yl-37-(hydroxymethyl)-24,34-dimethyl-2-(2-methylpropyl)-44,56-di(propan-2-yl)-16,32,42,61-tetrathia-3,9,12,19,22,25,28,35,38,45,51,54,57,62,63,64,65-heptadecazaheptacyclo[57.2.1.114,17.130,33.140,43.05,9.047,51]pentahexaconta-1(62),14,17(65),30,33(64),40,43(63),59-octaene-4,10,13,20,23,26,29,36,39,46,52,55,58-tridecone

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 1d9fc138-909d-4e9b-b22d-13e711a59d8f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 18-benzyl-27-butan-2-yl-37-(hydroxymethyl)-24,34-dimethyl-2-(2-methylpropyl)-44,56-di(propan-2-yl)-16,32,42,61-tetrathia-3,9,12,19,22,25,28,35,38,45,51,54,57,62,63,64,65-heptadecazaheptacyclo[57.2.1.114,17.130,33.140,43.05,9.047,51]pentahexaconta-1(62),14,17(65),30,33(64),40,43(63),59-octaene-4,10,13,20,23,26,29,36,39,46,52,55,58-tridecone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C2=NC(=CS2)C(=O)NCC(=O)N3CCCC3C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(C6=NC(=CS6)C(=O)NC(C(=O)NC(C7=NC(=CS7)C(=O)N1)C)CO)C(C)C)C(C)C)CC(C)C)CC8=CC=CC=C8)C
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C2=NC(=CS2)C(=O)NCC(=O)N3CCCC3C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(C6=NC(=CS6)C(=O)NC(C(=O)NC(C7=NC(=CS7)C(=O)N1)C)CO)C(C)C)C(C)C)CC(C)C)CC8=CC=CC=C8)C
InChI InChI=1S/C68H91N17O14S4/c1-11-36(8)54-64(99)72-37(9)55(90)69-25-49(87)74-41(24-39-17-13-12-14-18-39)67-78-43(29-101-67)56(91)70-26-50(88)84-21-15-19-47(84)61(96)75-40(23-33(2)3)66-79-46(31-102-66)59(94)81-52(34(4)5)63(98)71-27-51(89)85-22-16-20-48(85)62(97)82-53(35(6)7)68-80-44(32-103-68)58(93)76-42(28-86)57(92)73-38(10)65-77-45(30-100-65)60(95)83-54/h12-14,17-18,29-38,40-42,47-48,52-54,86H,11,15-16,19-28H2,1-10H3,(H,69,90)(H,70,91)(H,71,98)(H,72,99)(H,73,92)(H,74,87)(H,75,96)(H,76,93)(H,81,94)(H,82,97)(H,83,95)
InChI Key KXADSWRPKUGJMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H91N17O14S4
Molecular Weight 1498.80 g/mol
Exact Mass 1497.58142534 g/mol
Topological Polar Surface Area (TPSA) 545.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 18-Benzyl-27-butan-2-yl-37-(hydroxymethyl)-24,34-dimethyl-2-(2-methylpropyl)-44,56-di(propan-2-yl)-16,32,42,61-tetrathia-3,9,12,19,22,25,28,35,38,45,51,54,57,62,63,64,65-heptadecazaheptacyclo[57.2.1.114,17.130,33.140,43.05,9.047,51]pentahexaconta-1(62),14,17(65),30,33(64),40,43(63),59-octaene-4,10,13,20,23,26,29,36,39,46,52,55,58-tridecone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7330 73.30%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5024 50.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9790 97.90%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8774 87.74%
CYP3A4 substrate + 0.7224 72.24%
CYP2C9 substrate - 0.7837 78.37%
CYP2D6 substrate - 0.8559 85.59%
CYP3A4 inhibition - 0.8575 85.75%
CYP2C9 inhibition - 0.8420 84.20%
CYP2C19 inhibition - 0.7998 79.98%
CYP2D6 inhibition - 0.9042 90.42%
CYP1A2 inhibition - 0.8421 84.21%
CYP2C8 inhibition + 0.7907 79.07%
CYP inhibitory promiscuity - 0.9188 91.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.6209 62.09%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7226 72.26%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5804 58.04%
skin sensitisation - 0.8559 85.59%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7213 72.13%
Acute Oral Toxicity (c) III 0.6145 61.45%
Estrogen receptor binding + 0.5440 54.40%
Androgen receptor binding + 0.7712 77.12%
Thyroid receptor binding + 0.7038 70.38%
Glucocorticoid receptor binding + 0.8098 80.98%
Aromatase binding + 0.7946 79.46%
PPAR gamma + 0.7677 76.77%
Honey bee toxicity - 0.7215 72.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8857 88.57%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.64% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.62% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 96.51% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.21% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.77% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 95.68% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.86% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.34% 85.14%
CHEMBL4071 P08311 Cathepsin G 93.60% 94.64%
CHEMBL1937 Q92769 Histone deacetylase 2 92.09% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.07% 93.00%
CHEMBL228 P31645 Serotonin transporter 89.40% 95.51%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.85% 95.56%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 88.56% 96.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.33% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.10% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.88% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 86.21% 80.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.27% 91.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.94% 96.90%
CHEMBL4447 Q9Y337 Kallikrein 5 84.42% 87.50%
CHEMBL2443 P49862 Kallikrein 7 84.27% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.20% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.94% 90.71%
CHEMBL3202 P48147 Prolyl endopeptidase 81.70% 90.65%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.94% 97.14%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.76% 99.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.39% 95.89%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.12% 92.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.08% 93.10%

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 76511957
LOTUS LTS0106433
wikiData Q104170669