PlantaeDB Logo
Login Sign-up

Combamide B

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 30b51e11-dbe1-4500-8fa7-845540e17b80
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (3E,5E,8S,9S,10S,11S,13R,15S,16E,18E,25S)-2,11-dihydroxy-11-(1-hydroxyethyl)-10-methyl-21,26-diazatetracyclo[23.2.1.08,15.09,13]octacosa-1,3,5,16,18-pentaene-20,27,28-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H38N2O6/c1-17-25-20(16-29(17,37)18(2)32)15-19-9-6-7-13-24(34)30-14-8-11-22-27(35)26(28(36)31-22)23(33)12-5-3-4-10-21(19)25/h3-7,9,12-13,17-22,25,32-33,37H,8,10-11,14-16H2,1-2H3,(H,30,34)(H,31,36)/b4-3+,9-6+,12-5+,13-7+,26-23?/t17-,18?,19+,20+,21-,22-,25-,29-/m0/s1
InChI Key LIKAGFJBFKLURT-OYTURUOESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H38N2O6
Molecular Weight 510.60 g/mol
Exact Mass 510.27298694 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.41
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Combamide B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9102 91.02%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.7129 71.29%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8067 80.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8351 83.51%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7853 78.53%
BSEP inhibitior + 0.7596 75.96%
P-glycoprotein inhibitior + 0.6464 64.64%
P-glycoprotein substrate + 0.7002 70.02%
CYP3A4 substrate + 0.6871 68.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8900 89.00%
CYP3A4 inhibition - 0.9952 99.52%
CYP2C9 inhibition - 0.9013 90.13%
CYP2C19 inhibition - 0.9052 90.52%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition - 0.8791 87.91%
CYP2C8 inhibition + 0.5259 52.59%
CYP inhibitory promiscuity - 0.9779 97.79%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4815 48.15%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9686 96.86%
Skin irritation - 0.7355 73.55%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.6453 64.53%
Human Ether-a-go-go-Related Gene inhibition + 0.8577 85.77%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5531 55.31%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7553 75.53%
Acute Oral Toxicity (c) III 0.5377 53.77%
Estrogen receptor binding + 0.7241 72.41%
Androgen receptor binding + 0.8087 80.87%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5641 56.41%
Aromatase binding + 0.5463 54.63%
PPAR gamma + 0.5747 57.47%
Honey bee toxicity - 0.7527 75.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.5550 55.50%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.40% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.45% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 97.48% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.25% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 96.20% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.47% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.98% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.55% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.75% 91.38%
CHEMBL299 P17252 Protein kinase C alpha 90.54% 98.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.97% 91.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.90% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.21% 91.24%
CHEMBL3045 P05771 Protein kinase C beta 89.07% 97.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.86% 99.23%
CHEMBL325 Q13547 Histone deacetylase 1 88.55% 95.92%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.51% 86.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.19% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.80% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.07% 91.07%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.61% 85.31%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.27% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.70% 97.79%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.26% 88.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.12% 83.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.83% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.68% 85.14%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.58% 85.00%

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 146684514
LOTUS LTS0098954
wikiData Q105152232