PlantaeDB Logo
Login Sign-up

Klymollin E

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 3debbc76-7eb0-451a-a6ac-12763fbdfd75
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cladiellane diterpenoids
IUPAC Name [(1R,2R,3R,4S,5S,6S,7S,8R,10S,11S,14R)-4,5,14-triacetyloxy-10-hydroxy-10,14-dimethyl-3-propan-2-ylspiro[15-oxatricyclo[6.6.1.02,7]pentadecane-6,2'-oxirane]-11-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O11/c1-13(2)20-21-22(28(12-34-28)25(37-16(5)31)23(20)36-15(4)30)18-11-26(7,33)19(35-14(3)29)9-10-27(8,24(21)38-18)39-17(6)32/h13,18-25,33H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1
InChI Key TUKIGDZBWGNFBT-SEQDWNMISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C28H42O11
Molecular Weight 554.60 g/mol
Exact Mass 554.27271215 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
CHEBI:68955
Rel-Klymollin E
CHEMBL1923039
Q27137305
rel-(1S,2S,3S,4R,4aR,5R,6R,9S,10S,12R,12aS)-10-hydroxy-6,10-dimethyl-4-(propan-2-yl)dodecahydro-2H-spiro[5,12-epoxybenzo[10]annulene-1,2'-oxirane]-2,3,6,9-tetrayl tetraacetate

2D Structure

Top
2D Structure of Klymollin E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9691 96.91%
Caco-2 - 0.7199 71.99%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8142 81.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6364 63.64%
BSEP inhibitior + 0.9200 92.00%
P-glycoprotein inhibitior + 0.7843 78.43%
P-glycoprotein substrate - 0.5966 59.66%
CYP3A4 substrate + 0.6678 66.78%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition - 0.6446 64.46%
CYP2C9 inhibition - 0.6605 66.05%
CYP2C19 inhibition - 0.8169 81.69%
CYP2D6 inhibition - 0.9591 95.91%
CYP1A2 inhibition - 0.8258 82.58%
CYP2C8 inhibition + 0.4697 46.97%
CYP inhibitory promiscuity - 0.9767 97.67%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5652 56.52%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8945 89.45%
Skin irritation - 0.6408 64.08%
Skin corrosion - 0.9113 91.13%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5517 55.17%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5321 53.21%
skin sensitisation - 0.8760 87.60%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7836 78.36%
Acute Oral Toxicity (c) III 0.3816 38.16%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.6070 60.70%
Thyroid receptor binding + 0.5532 55.32%
Glucocorticoid receptor binding + 0.7025 70.25%
Aromatase binding + 0.7298 72.98%
PPAR gamma + 0.6630 66.30%
Honey bee toxicity - 0.7535 75.35%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9487 94.87%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.74% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.24% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 92.77% 91.19%
CHEMBL204 P00734 Thrombin 92.55% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.35% 97.25%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.09% 82.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.03% 97.47%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.87% 89.05%
CHEMBL5255 O00206 Toll-like receptor 4 88.02% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.79% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.71% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.16% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.99% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.08% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.05% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.00% 92.62%
CHEMBL2581 P07339 Cathepsin D 84.84% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.74% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.43% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.18% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.81% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.77% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.27% 97.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.09% 89.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.67% 93.04%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.39% 93.03%
CHEMBL5028 O14672 ADAM10 80.82% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.69% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.67% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.07% 95.89%

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 56834387
LOTUS LTS0103473
wikiData Q27137305