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Synaptolepis factor K1

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 f681f73a-de61-46eb-8895-8051609ef8ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name (1R,4Z,19R,20S,22S,23S,24R,26S,27S,28R,29R,31R,32R)-22,23-dihydroxy-24-(hydroxymethyl)-20,31-dimethyl-29-prop-1-en-2-yl-2,25,33,34-tetraoxaheptacyclo[17.12.1.13,28.13,29.01,27.022,32.024,26]tetratriacont-4-en-21-one
SMILES (Canonical) CC1CC2(C3C4C15C6C(CCCCCCCCCCCCCC=CC(O3)(O2)O5)C(C(=O)C6(C(C7(C4O7)CO)O)O)C)C(=C)C
SMILES (Isomeric) C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C
InChI InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34?,35-,36-/m1/s1
InChI Key WMCDWPXXDIUVBI-VUJIPGEVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O8
Molecular Weight 614.80 g/mol
Exact Mass 614.38186868 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.12
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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Synaptolepsis factor K1
66268-94-8
1,6:2,6-Diepoxy-6H-benz(7,8)oxireno(5,6)azuleno(8,1-bc)oxacycloeicosin-23(9H)-one, 1,2,3,4,10,11,12,13,14,15,16,17,18,19,20,21,21a,22,23a,23b,24,24a,25a,25b-tetracosahydro-23a,24-dihydroxy-24a-(hydroxymethyl)-4,22-dimethyl-2-(1-methylethenyl)-
(1R,4Z,19R,20S,22S,23S,24R,26S,27S,28R,29R,31R,32R)-22,23-dihydroxy-24-(hydroxymethyl)-20,31-dimethyl-29-prop-1-en-2-yl-2,25,33,34-tetraoxaheptacyclo[17.12.1.13,28.13,29.01,27.022,32.024,26]tetratriacont-4-en-21-one
C09192
CHEBI:9377
Q27108368

2D Structure

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2D Structure of Synaptolepis factor K1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8636 86.36%
Caco-2 - 0.8024 80.24%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7221 72.21%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9241 92.41%
P-glycoprotein inhibitior + 0.6519 65.19%
P-glycoprotein substrate - 0.5128 51.28%
CYP3A4 substrate + 0.6964 69.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8323 83.23%
CYP3A4 inhibition - 0.8154 81.54%
CYP2C9 inhibition - 0.7931 79.31%
CYP2C19 inhibition - 0.8224 82.24%
CYP2D6 inhibition - 0.9221 92.21%
CYP1A2 inhibition - 0.7817 78.17%
CYP2C8 inhibition + 0.4838 48.38%
CYP inhibitory promiscuity - 0.9058 90.58%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6153 61.53%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9270 92.70%
Skin irritation - 0.5681 56.81%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7627 76.27%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5017 50.17%
skin sensitisation - 0.8602 86.02%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5752 57.52%
Acute Oral Toxicity (c) III 0.4423 44.23%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding - 0.5445 54.45%
Glucocorticoid receptor binding + 0.6485 64.85%
Aromatase binding + 0.6720 67.20%
PPAR gamma + 0.6007 60.07%
Honey bee toxicity - 0.8301 83.01%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9857 98.57%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.95% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.24% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.04% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.63% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.13% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.85% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.60% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.36% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.16% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.08% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.65% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.58% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.57% 94.80%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.29% 92.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.09% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.44% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.36% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.70% 93.04%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.65% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.18% 96.90%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.29% 86.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.97% 91.24%

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.
Symphytum officinale

Cross-Links

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PubChem 5281397
NPASS NPC90549