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Klysimplexin H

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 002d37e0-5d04-4cef-9037-92c705d73baa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2R,3R,4S,5R,6S,7S,8R,9Z,11S,14R)-5-acetyloxy-14-butanoyloxy-6,11-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1C(C2C(C3C=C(C(CCC(C2O3)(C)OC(=O)CCC)O)C)C(C1OC(=O)C)(C)O)C(C)C
SMILES (Isomeric) CCCC(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@H]3/C=C(\[C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)CCC)O)/C)[C@]([C@@H]1OC(=O)C)(C)O)C(C)C
InChI InChI=1S/C30H48O9/c1-9-11-21(33)38-26-23(16(3)4)24-25(30(8,35)28(26)36-18(6)31)20-15-17(5)19(32)13-14-29(7,27(24)37-20)39-22(34)12-10-2/h15-16,19-20,23-28,32,35H,9-14H2,1-8H3/b17-15-/t19-,20+,23+,24+,25+,26-,27+,28+,29+,30-/m0/s1
InChI Key HRWQLHRTUUOARU-QLXJVLQQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O9
Molecular Weight 552.70 g/mol
Exact Mass 552.32983310 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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((1R,2R,3R,4S,5R,6S,7S,8R,9Z,11S,14R)-5-acetyloxy-14-butanoyloxy-6,11-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo(6.6.1.02,7)pentadec-9-en-4-yl) butanoate
[(1R,2R,3R,4S,5R,6S,7S,8R,9Z,11S,14R)-5-acetyloxy-14-butanoyloxy-6,11-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] butanoate
RefChem:151312
CHEMBL1928373

2D Structure

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2D Structure of Klysimplexin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9939 99.39%
Caco-2 - 0.7098 70.98%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7242 72.42%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8198 81.98%
OATP1B3 inhibitior + 0.8383 83.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9090 90.90%
P-glycoprotein inhibitior + 0.7733 77.33%
P-glycoprotein substrate + 0.5880 58.80%
CYP3A4 substrate + 0.6639 66.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition + 0.6218 62.18%
CYP2C9 inhibition - 0.6319 63.19%
CYP2C19 inhibition - 0.7576 75.76%
CYP2D6 inhibition - 0.9333 93.33%
CYP1A2 inhibition - 0.7569 75.69%
CYP2C8 inhibition - 0.5719 57.19%
CYP inhibitory promiscuity - 0.8474 84.74%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5655 56.55%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9321 93.21%
Skin irritation + 0.5377 53.77%
Skin corrosion - 0.8930 89.30%
Ames mutagenesis - 0.7823 78.23%
Human Ether-a-go-go-Related Gene inhibition - 0.6661 66.61%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5575 55.75%
skin sensitisation - 0.7673 76.73%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7576 75.76%
Acute Oral Toxicity (c) I 0.3091 30.91%
Estrogen receptor binding + 0.7616 76.16%
Androgen receptor binding + 0.5298 52.98%
Thyroid receptor binding + 0.5289 52.89%
Glucocorticoid receptor binding + 0.7651 76.51%
Aromatase binding + 0.6888 68.88%
PPAR gamma + 0.6017 60.17%
Honey bee toxicity - 0.7143 71.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6055 60.55%
Fish aquatic toxicity + 0.9809 98.09%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.06% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.30% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 90.85% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 89.45% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.82% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.16% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.94% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 86.71% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.06% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.88% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.84% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.67% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.54% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.35% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.17% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.54% 99.23%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.49% 92.78%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.73% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.23% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.64% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.37% 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 44243827
LOTUS LTS0174225
wikiData Q105032870