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Cordyheptapeptide 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 1ad398f0-ec10-4150-a2bb-628ced10b471
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3R,6S,9S,12S,15S,21S)-15-benzyl-3,12-bis[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical) CC(C)CC1C(=O)N(C(C(=O)N2CCCC2C(=O)N(CC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C
SMILES (Isomeric) CC(C)C[C@H]1C(=O)N([C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C
InChI InChI=1S/C48H63N7O9/c1-29(2)24-36-45(61)54(7)40(27-33-17-21-35(57)22-18-33)48(64)55-23-11-14-38(55)47(63)52(5)28-41(58)49-37(25-31-12-9-8-10-13-31)46(62)53(6)39(26-32-15-19-34(56)20-16-32)43(59)51-42(30(3)4)44(60)50-36/h8-10,12-13,15-22,29-30,36-40,42,56-57H,11,14,23-28H2,1-7H3,(H,49,58)(H,50,60)(H,51,59)/t36-,37-,38-,39-,40+,42-/m0/s1
InChI Key TVUQOKHAWVQQCR-AWTCUSSHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H63N7O9
Molecular Weight 882.10 g/mol
Exact Mass 881.46872661 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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CHEMBL2063004

2D Structure

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2D Structure of Cordyheptapeptide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8781 87.81%
Caco-2 - 0.8591 85.91%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6398 63.98%
OATP2B1 inhibitior + 0.5649 56.49%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9171 91.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9700 97.00%
P-glycoprotein inhibitior + 0.7729 77.29%
P-glycoprotein substrate + 0.8717 87.17%
CYP3A4 substrate + 0.6953 69.53%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7779 77.79%
CYP3A4 inhibition - 0.7542 75.42%
CYP2C9 inhibition - 0.8608 86.08%
CYP2C19 inhibition - 0.8676 86.76%
CYP2D6 inhibition - 0.9115 91.15%
CYP1A2 inhibition - 0.9767 97.67%
CYP2C8 inhibition + 0.6448 64.48%
CYP inhibitory promiscuity - 0.9912 99.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6510 65.10%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7925 79.25%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.6345 63.45%
Human Ether-a-go-go-Related Gene inhibition + 0.7192 71.92%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5595 55.95%
skin sensitisation - 0.9052 90.52%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7095 70.95%
Acute Oral Toxicity (c) III 0.7212 72.12%
Estrogen receptor binding + 0.8191 81.91%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding + 0.6043 60.43%
Glucocorticoid receptor binding + 0.6682 66.82%
Aromatase binding + 0.5700 57.00%
PPAR gamma + 0.7963 79.63%
Honey bee toxicity - 0.8176 81.76%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9040 90.40%

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 99.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.09% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.66% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.32% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.24% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 93.88% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.97% 82.38%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.43% 90.93%
CHEMBL226 P30542 Adenosine A1 receptor 91.62% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.32% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.33% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.29% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.01% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 86.77% 97.05%
CHEMBL217 P14416 Dopamine D2 receptor 86.44% 95.62%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.13% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.09% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.81% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.20% 86.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.84% 85.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.65% 91.71%
CHEMBL1949 P62937 Cyclophilin A 82.34% 98.57%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.06% 99.18%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.67% 89.67%
CHEMBL3202 P48147 Prolyl endopeptidase 81.56% 90.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.30% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.01% 90.00%

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 60155154
LOTUS LTS0132594
wikiData Q77518599