PlantaeDB Logo
Login Sign-up

Tamulamide A

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 3dfc4fbe-b51b-4ed1-b2dc-7d8630a0c88d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name N-[[(1R,3S,5R,7S,9R,10S,12R,14S,16R,19S,21R,24S,26R,29R,31S)-9-hydroxy-3,14-dimethyl-26-[(1E,3E)-5-oxopenta-1,3-dienyl]-2,6,11,15,20,25,30-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,31.024,29]dotriaconta-17,22,27-trien-10-yl]methyl]acetamide
SMILES (Canonical) CC(=O)NCC1C(CC2C(O1)CC3(C(O2)CC4(C(O3)C=CC5C(O4)CC6C(O5)C=CC7C(O6)C=CC(O7)C=CC=CC=O)C)C)O
SMILES (Isomeric) CC(=O)NC[C@H]1[C@@H](C[C@H]2[C@H](O1)C[C@]3([C@H](O2)C[C@]4([C@H](O3)C=C[C@H]5[C@H](O4)C[C@H]6[C@H](O5)C=C[C@H]7[C@H](O6)C=C[C@H](O7)/C=C/C=C/C=O)C)C)O
InChI InChI=1S/C35H45NO10/c1-20(38)36-19-31-22(39)15-27-30(43-31)17-34(2)33(44-27)18-35(3)32(46-34)13-12-26-29(45-35)16-28-25(41-26)11-10-23-24(42-28)9-8-21(40-23)7-5-4-6-14-37/h4-14,21-33,39H,15-19H2,1-3H3,(H,36,38)/b6-4+,7-5+/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1
InChI Key QBNANTHTVCSSKS-PXIDHJHOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H45NO10
Molecular Weight 639.70 g/mol
Exact Mass 639.30434663 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
CHEMBL1097208

2D Structure

Top
2D Structure of Tamulamide A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7080 70.80%
Caco-2 - 0.8456 84.56%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.4978 49.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8006 80.06%
P-glycoprotein inhibitior + 0.7220 72.20%
P-glycoprotein substrate + 0.7134 71.34%
CYP3A4 substrate + 0.7074 70.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.8509 85.09%
CYP2C9 inhibition - 0.8953 89.53%
CYP2C19 inhibition - 0.8521 85.21%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.9123 91.23%
CYP2C8 inhibition + 0.5601 56.01%
CYP inhibitory promiscuity - 0.9053 90.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5871 58.71%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.7346 73.46%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis + 0.6030 60.30%
Human Ether-a-go-go-Related Gene inhibition + 0.8424 84.24%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5426 54.26%
skin sensitisation - 0.8568 85.68%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.4903 49.03%
Acute Oral Toxicity (c) III 0.5507 55.07%
Estrogen receptor binding + 0.7699 76.99%
Androgen receptor binding + 0.6863 68.63%
Thyroid receptor binding + 0.5509 55.09%
Glucocorticoid receptor binding + 0.6966 69.66%
Aromatase binding + 0.5782 57.82%
PPAR gamma + 0.7062 70.62%
Honey bee toxicity - 0.7347 73.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7211 72.11%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.08% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.22% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.77% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.36% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.10% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.83% 97.21%
CHEMBL4208 P20618 Proteasome component C5 88.13% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.57% 95.64%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.56% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.84% 91.24%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.93% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.90% 97.09%
CHEMBL5028 O14672 ADAM10 83.19% 97.50%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.65% 96.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.44% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.87% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.46% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.42% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.41% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.52% 86.33%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 80.26% 98.57%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 80.01% 81.88%

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 46211326
LOTUS LTS0203352
wikiData Q105217922