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Thalassosamide

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 8e7251b0-ce4c-498d-80cd-da9beaaf309b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 4-[[(2R,10R,13R,21R,24R,32R)-21,32-bis(3-carboxypropanoylamino)-5,16,27-trihydroxy-2,13,24-trimethyl-4,11,15,22,26,33-hexaoxo-1,12,23-trioxa-5,16,27-triazacyclotritriacont-10-yl]amino]-4-oxobutanoic acid
SMILES (Canonical) CC1CC(=O)N(CCCCC(C(=O)OC(CC(=O)N(CCCCC(C(=O)OC(CC(=O)N(CCCCC(C(=O)O1)NC(=O)CCC(=O)O)O)C)NC(=O)CCC(=O)O)O)C)NC(=O)CCC(=O)O)O
SMILES (Isomeric) C[C@@H]1CC(=O)N(CCCC[C@H](C(=O)O[C@@H](CC(=O)N(CCCC[C@H](C(=O)O[C@@H](CC(=O)N(CCCC[C@H](C(=O)O1)NC(=O)CCC(=O)O)O)C)NC(=O)CCC(=O)O)O)C)NC(=O)CCC(=O)O)O
InChI InChI=1S/C42H66N6O21/c1-25-22-34(52)46(64)19-7-5-11-29(44-32(50)14-17-38(57)58)41(62)68-27(3)24-36(54)48(66)21-9-6-12-30(45-33(51)15-18-39(59)60)42(63)69-26(2)23-35(53)47(65)20-8-4-10-28(40(61)67-25)43-31(49)13-16-37(55)56/h25-30,64-66H,4-24H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,55,56)(H,57,58)(H,59,60)/t25-,26-,27-,28-,29-,30-/m1/s1
InChI Key UQRIZEBFHSXLEZ-VHNXJUCRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H66N6O21
Molecular Weight 991.00 g/mol
Exact Mass 990.42810314 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP -2.60
Atomic LogP (AlogP) 0.18
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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CHEMBL4167217

2D Structure

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2D Structure of Thalassosamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7411 74.11%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6159 61.59%
OATP2B1 inhibitior - 0.5737 57.37%
OATP1B1 inhibitior + 0.9004 90.04%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6271 62.71%
P-glycoprotein inhibitior + 0.7377 73.77%
P-glycoprotein substrate - 0.5261 52.61%
CYP3A4 substrate + 0.5419 54.19%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8744 87.44%
CYP3A4 inhibition + 0.5407 54.07%
CYP2C9 inhibition - 0.8627 86.27%
CYP2C19 inhibition - 0.8452 84.52%
CYP2D6 inhibition - 0.8929 89.29%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition - 0.9299 92.99%
CYP inhibitory promiscuity - 0.9848 98.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.4469 44.69%
Eye corrosion - 0.9807 98.07%
Eye irritation - 0.8951 89.51%
Skin irritation - 0.7659 76.59%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5706 57.06%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6140 61.40%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5740 57.40%
Acute Oral Toxicity (c) III 0.6037 60.37%
Estrogen receptor binding + 0.7672 76.72%
Androgen receptor binding + 0.6842 68.42%
Thyroid receptor binding + 0.5363 53.63%
Glucocorticoid receptor binding + 0.6325 63.25%
Aromatase binding + 0.6301 63.01%
PPAR gamma + 0.6925 69.25%
Honey bee toxicity - 0.9551 95.51%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.5373 53.73%

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 95.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.88% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 92.29% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.18% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 86.69% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.20% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 82.09% 91.19%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.88% 94.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.56% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.08% 95.50%

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 139589797
LOTUS LTS0258904
wikiData Q105277412