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Klysimplexin D

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 feb56280-3633-4ea4-b060-d6e8d49b911f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-acetyloxy-12-hydroperoxy-5-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1(CCC(C(=C)CC2C3C(C1O2)C(C(CC3(C)OC(=O)C)O)C(C)C)OO)C
SMILES (Isomeric) CCCC(=O)O[C@@]1(CC[C@@H](C(=C)C[C@@H]2[C@@H]3[C@H]([C@H]1O2)[C@H]([C@@H](C[C@@]3(C)OC(=O)C)O)C(C)C)OO)C
InChI InChI=1S/C26H42O8/c1-8-9-20(29)33-25(6)11-10-18(34-30)15(4)12-19-23-22(24(25)31-19)21(14(2)3)17(28)13-26(23,7)32-16(5)27/h14,17-19,21-24,28,30H,4,8-13H2,1-3,5-7H3/t17-,18+,19-,21+,22-,23-,24-,25-,26-/m1/s1
InChI Key OMSNLYUISSVECK-QKLXMNDISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H42O8
Molecular Weight 482.60 g/mol
Exact Mass 482.28796829 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 4.05
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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((1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-acetyloxy-12-hydroperoxy-5-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo(6.6.1.02,7)pentadecan-9-yl) butanoate
[(1R,2S,3R,5R,6R,7R,8R,9R,12S)-3-acetyloxy-12-hydroperoxy-5-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
RefChem:151308
CHEMBL1928371

2D Structure

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2D Structure of Klysimplexin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.7369 73.69%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6656 66.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8218 82.18%
OATP1B3 inhibitior + 0.8781 87.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7567 75.67%
P-glycoprotein inhibitior - 0.4881 48.81%
P-glycoprotein substrate + 0.6358 63.58%
CYP3A4 substrate + 0.6747 67.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition + 0.7332 73.32%
CYP2C9 inhibition - 0.6177 61.77%
CYP2C19 inhibition - 0.6280 62.80%
CYP2D6 inhibition - 0.9152 91.52%
CYP1A2 inhibition - 0.6842 68.42%
CYP2C8 inhibition + 0.4596 45.96%
CYP inhibitory promiscuity - 0.8010 80.10%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5858 58.58%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9163 91.63%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9005 90.05%
Ames mutagenesis - 0.7179 71.79%
Human Ether-a-go-go-Related Gene inhibition - 0.4370 43.70%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5715 57.15%
skin sensitisation - 0.8053 80.53%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5176 51.76%
Acute Oral Toxicity (c) III 0.3392 33.92%
Estrogen receptor binding + 0.7883 78.83%
Androgen receptor binding + 0.6340 63.40%
Thyroid receptor binding + 0.5443 54.43%
Glucocorticoid receptor binding + 0.7255 72.55%
Aromatase binding + 0.7551 75.51%
PPAR gamma + 0.6436 64.36%
Honey bee toxicity - 0.7483 74.83%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.45% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.40% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.88% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.51% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.66% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.78% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.36% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.69% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.62% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.59% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.16% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.64% 82.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.08% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.39% 93.04%
CHEMBL220 P22303 Acetylcholinesterase 82.62% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 82.29% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.15% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.11% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.04% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.22% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.10% 93.56%

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 44243825
LOTUS LTS0012322
wikiData Q105194484