PlantaeDB Logo
Login Sign-up

Kirkinine

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 f9163e21-8438-445e-a712-0d83d475caeb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-[(E)-pentadec-1-enyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
SMILES (Canonical) CCCCCCCCCCCCCC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
SMILES (Isomeric) CCCCCCCCCCCCC/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
InChI InChI=1S/C38H56O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-46-32-28-31-34(22-39,45-31)33(42)36(43)27(21-24(4)29(36)41)38(28,48-35)25(5)30(44-26(6)40)37(32,47-35)23(2)3/h19-21,25,27-28,30-33,39,42-43H,2,7-18,22H2,1,3-6H3/b20-19+/t25-,27-,28+,30-,31+,32-,33-,34+,35-,36-,37+,38+/m1/s1
InChI Key MDZJGGUQWHZDTA-UELJRACISA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H56O10
Molecular Weight 672.80 g/mol
Exact Mass 672.38734798 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 4.98
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

Top
((1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-((E)-pentadec-1-enyl)-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-17-yl) acetate
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-[(E)-pentadec-1-enyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
RefChem:151278
300691-92-3
CHEMBL502037

2D Structure

Top
2D Structure of Kirkinine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8900 89.00%
Caco-2 - 0.8289 82.89%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7455 74.55%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.7919 79.19%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9481 94.81%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate + 0.5709 57.09%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.5112 51.12%
CYP2C9 inhibition - 0.6944 69.44%
CYP2C19 inhibition - 0.7846 78.46%
CYP2D6 inhibition - 0.9164 91.64%
CYP1A2 inhibition - 0.7815 78.15%
CYP2C8 inhibition + 0.6850 68.50%
CYP inhibitory promiscuity - 0.8196 81.96%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6185 61.85%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.5874 58.74%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7636 76.36%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8742 87.42%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6528 65.28%
Acute Oral Toxicity (c) III 0.4804 48.04%
Estrogen receptor binding + 0.7622 76.22%
Androgen receptor binding + 0.7323 73.23%
Thyroid receptor binding - 0.5436 54.36%
Glucocorticoid receptor binding + 0.6040 60.40%
Aromatase binding + 0.6484 64.84%
PPAR gamma + 0.6526 65.26%
Honey bee toxicity - 0.8128 81.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6239 62.39%
Fish aquatic toxicity + 0.9939 99.39%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.62% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.98% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.86% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.03% 90.08%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 90.45% 92.32%
CHEMBL2996 Q05655 Protein kinase C delta 90.22% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.52% 85.94%
CHEMBL4040 P28482 MAP kinase ERK2 89.51% 83.82%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.08% 96.90%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.15% 94.80%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.23% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 86.39% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.53% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.58% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.05% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.99% 93.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.79% 92.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.74% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.39% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.43% 93.56%

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.
Synaptolepis kirkii

Cross-Links

Top
PubChem 21606641
LOTUS LTS0240772
wikiData Q105162054