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Dinghupeptin C

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 6aab9d03-20c3-457a-854b-a0e96f9dcbaf
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(3S,6S,7R,10S,13S,16S,19S)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
SMILES (Canonical) CC=C(C)C(=O)NC(CCC(=O)N)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CCC(=O)NCCO)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C)C
SMILES (Isomeric) C/C=C(\C)/C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)CCC(=O)NCCO)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C)C
InChI InChI=1S/C48H65N9O13/c1-6-27(2)41(62)52-33(18-20-38(49)60)42(63)55-40-29(4)70-48(69)28(3)51-44(65)37(26-31-14-16-32(59)17-15-31)56(5)46(67)35(25-30-11-8-7-9-12-30)54-43(64)36-13-10-23-57(36)47(68)34(53-45(40)66)19-21-39(61)50-22-24-58/h6-9,11-12,14-17,28-29,33-37,40,58-59H,10,13,18-26H2,1-5H3,(H2,49,60)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,64)(H,55,63)/b27-6+/t28-,29+,33-,34-,35-,36-,37-,40-/m0/s1
InChI Key UQTUSZDBRXRPQR-ITMWRFERSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H65N9O13
Molecular Weight 976.10 g/mol
Exact Mass 975.47018316 g/mol
Topological Polar Surface Area (TPSA) 325.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.50
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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CHEMBL4212420
DTXSID801334765

2D Structure

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2D Structure of Dinghupeptin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6992 69.92%
Caco-2 - 0.8728 87.28%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4139 41.39%
OATP2B1 inhibitior - 0.7112 71.12%
OATP1B1 inhibitior + 0.8044 80.44%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.8654 86.54%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9378 93.78%
P-glycoprotein inhibitior + 0.7552 75.52%
P-glycoprotein substrate + 0.8944 89.44%
CYP3A4 substrate + 0.7413 74.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.7698 76.98%
CYP2C9 inhibition - 0.9177 91.77%
CYP2C19 inhibition - 0.9191 91.91%
CYP2D6 inhibition - 0.8691 86.91%
CYP1A2 inhibition - 0.9168 91.68%
CYP2C8 inhibition + 0.7735 77.35%
CYP inhibitory promiscuity - 0.9800 98.00%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4926 49.26%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7702 77.02%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6430 64.30%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7135 71.35%
Acute Oral Toxicity (c) III 0.6018 60.18%
Estrogen receptor binding + 0.8180 81.80%
Androgen receptor binding + 0.7059 70.59%
Thyroid receptor binding + 0.5741 57.41%
Glucocorticoid receptor binding - 0.4704 47.04%
Aromatase binding + 0.6253 62.53%
PPAR gamma + 0.7836 78.36%
Honey bee toxicity - 0.6930 69.30%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9289 92.89%

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 99.93% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.72% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.62% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.28% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.35% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.29% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.58% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.48% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.17% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 89.36% 91.19%
CHEMBL3524 P56524 Histone deacetylase 4 88.58% 92.97%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.14% 98.05%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 85.80% 83.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 85.29% 97.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.16% 95.89%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.03% 96.03%
CHEMBL2514 O95665 Neurotensin receptor 2 83.94% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.54% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.48% 82.69%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.08% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.96% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.69% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.17% 97.14%

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 139590108
LOTUS LTS0028560
wikiData Q105277453