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Terreustoxin K

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 0e006bb6-7252-4fc0-862d-ce68d81f3a2b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
IUPAC Name 2-O-ethyl 1-O-(1-methoxy-1-oxopropan-2-yl) (1R,2S,4aS,4bS,8aS,10S,10aS)-10-hydroxy-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-4,4a,5,6,8a,10-hexahydro-1H-phenanthrene-1,2-dicarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40O9/c1-10-36-24(34)27(7)14(2)13-16-26(6)12-11-17(29)25(4,5)19(26)18(30)21(31)28(16,8)20(27)23(33)37-15(3)22(32)35-9/h15-16,19-21,31H,2,10-13H2,1,3-9H3/t15?,16-,19+,20-,21+,26-,27+,28-/m0/s1
InChI Key NXQQLEPWUXGBAH-LXLMGQFMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O9
Molecular Weight 520.60 g/mol
Exact Mass 520.26723285 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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2-O-ethyl 1-O-(1-methoxy-1-oxopropan-2-yl) (1R,2S,4aS,4bS,8aS,10S,10aS)-10-hydroxy-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-4,4a,5,6,8a,10-hexahydro-1H-phenanthrene-1,2-dicarboxylate
Ethyl (1R,2S,4as,4BS,8as,10S,10as)-10-hydroxy-1-(((1-methoxy-1-oxopropan-2-yl)oxy)carbonyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-tetradecahydrophenanthrene-2-carboxylic acid
Ethyl (1R,2S,4as,4BS,8as,10S,10as)-10-hydroxy-1-{[(1-methoxy-1-oxopropan-2-yl)oxy]carbonyl}-2,4b,8,8,10a-pentamethyl-3-methylidene-7,9-dioxo-tetradecahydrophenanthrene-2-carboxylic acid
RefChem:188144
CHEBI:227732

2D Structure

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2D Structure of Terreustoxin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9867 98.67%
Caco-2 - 0.6957 69.57%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8636 86.36%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.9197 91.97%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.4794 47.94%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate - 0.5729 57.29%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition + 0.5325 53.25%
CYP2C9 inhibition - 0.7956 79.56%
CYP2C19 inhibition - 0.8104 81.04%
CYP2D6 inhibition - 0.8980 89.80%
CYP1A2 inhibition - 0.8246 82.46%
CYP2C8 inhibition - 0.6136 61.36%
CYP inhibitory promiscuity - 0.8147 81.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9120 91.20%
Carcinogenicity (trinary) Non-required 0.6834 68.34%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8938 89.38%
Skin irritation - 0.5618 56.18%
Skin corrosion - 0.9727 97.27%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5356 53.56%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.7993 79.93%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5267 52.67%
Acute Oral Toxicity (c) III 0.7698 76.98%
Estrogen receptor binding + 0.7210 72.10%
Androgen receptor binding + 0.7211 72.11%
Thyroid receptor binding + 0.6512 65.12%
Glucocorticoid receptor binding + 0.7310 73.10%
Aromatase binding + 0.7236 72.36%
PPAR gamma + 0.6309 63.09%
Honey bee toxicity - 0.7042 70.42%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

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 96.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.73% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.64% 90.17%
CHEMBL4072 P07858 Cathepsin B 93.40% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.47% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.85% 90.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 90.53% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.09% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 90.05% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.04% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.68% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 86.58% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.59% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.93% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.04% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.56% 99.23%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.34% 85.30%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.18% 90.93%
CHEMBL5028 O14672 ADAM10 81.99% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.96% 97.09%
CHEMBL204 P00734 Thrombin 80.98% 96.01%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.18% 95.71%

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 146682423
LOTUS LTS0043062
wikiData Q105187298