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Hormothamnin A

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 e1051b88-21d9-49f9-a002-7ad4f3654537
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3Z)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone
SMILES (Canonical) CCCCCC1CC(=O)NC(C(=O)NC(=CC)C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)C(C)CC)C(C)CC)CC(C)C)CC3=CC=CC=C3)CCO)O)CCO
SMILES (Isomeric) CCCCCC1CC(=O)NC(C(=O)N/C(=C\C)/C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)C(C)CC)C(C)CC)CC(C)C)CC3=CC=CC=C3)CCO)O)CCO
InChI InChI=1S/C60H97N11O14/c1-11-15-17-22-39-30-48(75)63-42(23-25-72)53(78)64-41(14-4)60(85)71-33-40(74)31-47(71)57(82)65-43(24-26-73)54(79)67-46(29-38-20-18-16-19-21-38)55(80)66-45(28-35(7)8)56(81)69-51(37(10)13-3)59(84)70-50(36(9)12-2)58(83)68-44(27-34(5)6)52(77)61-32-49(76)62-39/h14,16,18-21,34-37,39-40,42-47,50-51,72-74H,11-13,15,17,22-33H2,1-10H3,(H,61,77)(H,62,76)(H,63,75)(H,64,78)(H,65,82)(H,66,80)(H,67,79)(H,68,83)(H,69,81)(H,70,84)/b41-14-
InChI Key AQBJITSSPIIUAM-QVGWBTEESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H97N11O14
Molecular Weight 1196.50 g/mol
Exact Mass 1195.72164681 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 18

Synonyms

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120500-21-2
DTXSID001046497
RefChem:923065
DTXCID701528323
(3Z,6S,9R,15S,18R,21S,24R,27R,30S,33S,35R)-27-benzyl-18,21-bis((2S)-butan-2-yl)-3-ethylidene-35-hydroxy-6,30-bis(2-hydroxyethyl)-15,24-bis(2-methylpropyl)-9-pentyl-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo(31.3.0)hexatriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
(3Z)-28-benzyl-19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-6,31-bis(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone

2D Structure

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2D Structure of Hormothamnin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9241 92.41%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7313 73.13%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8112 81.12%
OATP1B3 inhibitior + 0.9169 91.69%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.9317 93.17%
BSEP inhibitior + 0.9727 97.27%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.8853 88.53%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate + 0.5953 59.53%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.8238 82.38%
CYP2C9 inhibition - 0.8396 83.96%
CYP2C19 inhibition - 0.8638 86.38%
CYP2D6 inhibition - 0.9010 90.10%
CYP1A2 inhibition - 0.9190 91.90%
CYP2C8 inhibition + 0.7379 73.79%
CYP inhibitory promiscuity - 0.9363 93.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6193 61.93%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7675 76.75%
Skin corrosion - 0.9088 90.88%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6494 64.94%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5914 59.14%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6970 69.70%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.7569 75.69%
Androgen receptor binding + 0.7210 72.10%
Thyroid receptor binding + 0.5427 54.27%
Glucocorticoid receptor binding + 0.6707 67.07%
Aromatase binding + 0.6507 65.07%
PPAR gamma + 0.7857 78.57%
Honey bee toxicity - 0.7177 71.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5252 52.52%
Fish aquatic toxicity + 0.9125 91.25%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.64% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.01% 83.82%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.38% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.32% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.73% 95.93%
CHEMBL3524 P56524 Histone deacetylase 4 93.99% 92.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.50% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.87% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.21% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.84% 82.38%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.11% 91.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.09% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.86% 97.14%
CHEMBL4071 P08311 Cathepsin G 89.98% 94.64%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.09% 90.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.28% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.98% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.09% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.36% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.08% 94.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.93% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 85.24% 90.17%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.94% 88.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.49% 90.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.05% 99.17%
CHEMBL1902 P62942 FK506-binding protein 1A 83.81% 97.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.79% 96.90%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.73% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 83.43% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.42% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.03% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.12% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.94% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.51% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.43% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.39% 95.89%
CHEMBL2443 P49862 Kallikrein 7 80.08% 94.00%

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 6440066
LOTUS LTS0195236
wikiData Q104203146