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Unnarmicin D

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 ce826626-81bb-4ef1-9033-7ead9039783a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,9R,16R)-3-benzyl-9-[(4-hydroxyphenyl)methyl]-16-nonyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILES (Canonical) CCCCCCCCCC1CC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)O1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O
SMILES (Isomeric) CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O
InChI InChI=1S/C34H46N4O7/c1-2-3-4-5-6-7-11-14-27-21-30(40)35-22-31(41)37-28(19-25-15-17-26(39)18-16-25)33(43)36-23-32(42)38-29(34(44)45-27)20-24-12-9-8-10-13-24/h8-10,12-13,15-18,27-29,39H,2-7,11,14,19-23H2,1H3,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t27-,28-,29+/m1/s1
InChI Key XXJNZEUPNUTKTE-NLDZOOGBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46N4O7
Molecular Weight 622.80 g/mol
Exact Mass 622.33664982 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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(3S,9R,16R)-3-benzyl-9-((4-hydroxyphenyl)methyl)-16-nonyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
(3S,9R,16R)-3-benzyl-9-[(4-hydroxyphenyl)methyl]-16-nonyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
RefChem:193141
CHEBI:212746

2D Structure

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2D Structure of Unnarmicin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7810 78.10%
Caco-2 - 0.9134 91.34%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6987 69.87%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.7997 79.97%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9742 97.42%
P-glycoprotein inhibitior + 0.7944 79.44%
P-glycoprotein substrate + 0.8236 82.36%
CYP3A4 substrate + 0.6266 62.66%
CYP2C9 substrate - 0.6261 62.61%
CYP2D6 substrate - 0.8321 83.21%
CYP3A4 inhibition - 0.5183 51.83%
CYP2C9 inhibition - 0.9322 93.22%
CYP2C19 inhibition - 0.8122 81.22%
CYP2D6 inhibition - 0.7773 77.73%
CYP1A2 inhibition - 0.8954 89.54%
CYP2C8 inhibition + 0.8127 81.27%
CYP inhibitory promiscuity - 0.9434 94.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6162 61.62%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.7904 79.04%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.8254 82.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3706 37.06%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.6358 63.58%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6828 68.28%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding + 0.7231 72.31%
Androgen receptor binding + 0.8028 80.28%
Thyroid receptor binding - 0.5464 54.64%
Glucocorticoid receptor binding - 0.5083 50.83%
Aromatase binding - 0.5519 55.19%
PPAR gamma + 0.6794 67.94%
Honey bee toxicity - 0.8991 89.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7679 76.79%
Fish aquatic toxicity + 0.9192 91.92%

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 99.55% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.85% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.80% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.92% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.45% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.89% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.50% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.00% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 87.53% 94.73%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.18% 90.24%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.24% 92.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.65% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 84.27% 92.97%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.73% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.27% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.81% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.13% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.05% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.66% 96.25%
CHEMBL3891 P07384 Calpain 1 80.07% 93.04%

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 139590496
LOTUS LTS0002207
wikiData Q105344036