PlantaeDB Logo
Login Sign-up

Thalassospiramide A2

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 0473560b-07fb-4690-a338-c4104a85e0ad
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]decanamide
SMILES (Canonical) CCCCCCCCCC(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CO)C(CC(=O)NC(C(C)C)C(=O)NC1COC(=O)C(N(C(=O)C(NC(=O)C=C1)C(C)C)C)CC2=CC=C(C=C2)O)O
SMILES (Isomeric) CCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C=C1)C(C)C)C)CC2=CC=C(C=C2)O)O
InChI InChI=1S/C48H77N7O13/c1-9-10-11-12-13-14-15-16-38(60)50-35(26-57)44(63)54-42(29(4)5)46(65)51-34(25-56)37(59)24-40(62)53-41(28(2)3)45(64)49-32-19-22-39(61)52-43(30(6)7)47(66)55(8)36(48(67)68-27-32)23-31-17-20-33(58)21-18-31/h17-22,28-30,32,34-37,41-43,56-59H,9-16,23-27H2,1-8H3,(H,49,64)(H,50,60)(H,51,65)(H,52,61)(H,53,62)(H,54,63)/t32-,34+,35+,36+,37+,41+,42+,43+/m1/s1
InChI Key YFPWXNMZZVLLBZ-AGFDNFISSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C48H77N7O13
Molecular Weight 960.20 g/mol
Exact Mass 959.55793554 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 26

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Thalassospiramide A2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7518 75.18%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4675 46.75%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.8277 82.77%
OATP1B3 inhibitior + 0.8837 88.37%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9691 96.91%
P-glycoprotein inhibitior + 0.7395 73.95%
P-glycoprotein substrate + 0.8714 87.14%
CYP3A4 substrate + 0.7215 72.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition + 0.8683 86.83%
CYP2C9 inhibition - 0.8877 88.77%
CYP2C19 inhibition - 0.8629 86.29%
CYP2D6 inhibition - 0.8895 88.95%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition + 0.7612 76.12%
CYP inhibitory promiscuity - 0.9407 94.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6134 61.34%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6901 69.01%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.6291 62.91%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5900 59.00%
Acute Oral Toxicity (c) III 0.6506 65.06%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.6925 69.25%
Thyroid receptor binding + 0.5641 56.41%
Glucocorticoid receptor binding + 0.6309 63.09%
Aromatase binding + 0.6437 64.37%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.8043 80.43%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6442 64.42%
Fish aquatic toxicity + 0.9219 92.19%

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 99.99% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.11% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.66% 90.08%
CHEMBL4072 P07858 Cathepsin B 96.85% 93.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.88% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.44% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.33% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.12% 92.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.88% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.85% 94.66%
CHEMBL3891 P07384 Calpain 1 93.67% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.40% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.17% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.64% 89.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.15% 95.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.84% 89.67%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.82% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.61% 93.56%
CHEMBL3776 Q14790 Caspase-8 86.80% 97.06%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.24% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 85.93% 98.59%
CHEMBL2514 O95665 Neurotensin receptor 2 85.21% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.90% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.89% 89.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.13% 85.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.74% 98.05%
CHEMBL3837 P07711 Cathepsin L 81.73% 96.61%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.73% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.72% 92.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.60% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.44% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.28% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 81.26% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.89% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.42% 95.50%
CHEMBL4393 P39900 Matrix metalloproteinase 12 80.15% 92.22%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.13% 92.86%

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 139583954
LOTUS LTS0050107
wikiData Q75069692