PlantaeDB Logo
Login Sign-up

Paenilarvin 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

Top
Internal ID a8dba181-e705-441e-915f-ba1bb589520d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,6R,9R,12S,16S,19S,22R,25R)-6,12,19,22-tetrakis(2-amino-2-oxoethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H77N13O14/c1-27(2)11-8-6-4-3-5-7-9-12-29-22-43(70)57-33(23-39(52)66)46(73)59-32(21-28-14-16-30(64)17-15-28)45(72)61-35(25-41(54)68)47(74)58-31(18-19-38(51)65)50(77)63-20-10-13-37(63)49(76)62-36(26-42(55)69)48(75)60-34(24-40(53)67)44(71)56-29/h14-17,27,29,31-37,64H,3-13,18-26H2,1-2H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,71)(H,57,70)(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,76)/t29-,31-,32+,33-,34-,35+,36+,37+/m0/s1
InChI Key BAZZDDBHNIGLGB-AWNDOMLDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H77N13O14
Molecular Weight 1084.20 g/mol
Exact Mass 1083.57129418 g/mol
Topological Polar Surface Area (TPSA) 460.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -3.34
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 23

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Paenilarvin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7976 79.76%
Caco-2 - 0.8637 86.37%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6274 62.74%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8908 89.08%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9358 93.58%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8833 88.33%
CYP3A4 substrate + 0.6883 68.83%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.9508 95.08%
CYP2C9 inhibition - 0.9061 90.61%
CYP2C19 inhibition - 0.8649 86.49%
CYP2D6 inhibition - 0.9171 91.71%
CYP1A2 inhibition - 0.9549 95.49%
CYP2C8 inhibition + 0.5938 59.38%
CYP inhibitory promiscuity - 0.9640 96.40%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6871 68.71%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8987 89.87%
Skin irritation - 0.7890 78.90%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3709 37.09%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5341 53.41%
skin sensitisation - 0.8773 87.73%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7509 75.09%
Acute Oral Toxicity (c) III 0.6432 64.32%
Estrogen receptor binding + 0.7732 77.32%
Androgen receptor binding + 0.6588 65.88%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4801 48.01%
Aromatase binding + 0.6490 64.90%
PPAR gamma + 0.7328 73.28%
Honey bee toxicity - 0.8768 87.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5276 52.76%
Fish aquatic toxicity + 0.8621 86.21%

Targets

Top

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 99.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.24% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.03% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.05% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.25% 82.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.73% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 95.66% 92.97%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.10% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.73% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.07% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.04% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.87% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.95% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.85% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.61% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.42% 85.14%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.01% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.84% 99.17%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.76% 85.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.17% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 85.55% 97.05%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 84.22% 94.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.04% 95.89%
CHEMBL236 P41143 Delta opioid receptor 83.33% 99.35%
CHEMBL4040 P28482 MAP kinase ERK2 82.85% 83.82%
CHEMBL217 P14416 Dopamine D2 receptor 82.74% 95.62%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.32% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.57% 96.47%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.09% 88.56%

Plants that contains it

Top
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

Top
PubChem 139588781
LOTUS LTS0252664
wikiData Q104922581