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Cyafricanin K

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 5d0ac67e-f2fd-4133-8023-4c0621ce193c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,2R,5R,6R,7S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H32O6/c1-9(2)13-14-11-7-12-10(8-21)16(23)20(25,26-12)19(11,4)6-5-18(14,3)17(24)15(13)22/h9-12,15-17,21-25H,5-8H2,1-4H3/t10-,11+,12+,15-,16+,17-,18+,19+,20+/m0/s1
InChI Key LJWOUIAICYRZKD-RDAVRUBQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O6
Molecular Weight 368.50 g/mol
Exact Mass 368.21988874 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.56
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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(1S,2R,5R,6R,7S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,6,7,14-tetrol
(1S,2R,5R,6R,7S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo(10.2.1.02,10.05,9)pentadec-8-ene-1,6,7,14-tetrol
RefChem:129002
CHEBI:210654

2D Structure

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2D Structure of Cyafricanin K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8736 87.36%
Caco-2 - 0.6476 64.76%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7623 76.23%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8672 86.72%
OATP1B3 inhibitior + 0.8867 88.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6067 60.67%
BSEP inhibitior - 0.7704 77.04%
P-glycoprotein inhibitior - 0.8972 89.72%
P-glycoprotein substrate - 0.6616 66.16%
CYP3A4 substrate + 0.5737 57.37%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8180 81.80%
CYP3A4 inhibition - 0.9059 90.59%
CYP2C9 inhibition - 0.7847 78.47%
CYP2C19 inhibition - 0.8503 85.03%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.7986 79.86%
CYP2C8 inhibition - 0.7757 77.57%
CYP inhibitory promiscuity - 0.8670 86.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6047 60.47%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.5679 56.79%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5841 58.41%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5459 54.59%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5518 55.18%
Acute Oral Toxicity (c) III 0.7213 72.13%
Estrogen receptor binding + 0.7139 71.39%
Androgen receptor binding + 0.7089 70.89%
Thyroid receptor binding + 0.6495 64.95%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6651 66.51%
PPAR gamma - 0.6255 62.55%
Honey bee toxicity - 0.7278 72.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9713 97.13%

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 95.58% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.95% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.94% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 92.70% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.96% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.76% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 87.73% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 86.09% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 85.38% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.68% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.45% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.74% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.03% 92.88%

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 146683340
LOTUS LTS0141164
wikiData Q105152863