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Cyafricanin G

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 f2d0b4fc-6d81-46ff-969a-1dc5eb3e6de1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,2R,5R,9S,10S,12R,13R,15R)-1,9-dihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-14,16-dioxapentacyclo[10.3.1.02,10.05,9.013,15]hexadec-7-en-6-one
SMILES (Canonical) CC(C)C1=CC(=O)C2(C1(C3CC4C5(C(O5)C(C3(CC2)C)(O4)O)CO)O)C
SMILES (Isomeric) CC(C)C1=CC(=O)[C@]2([C@@]1([C@H]3C[C@@H]4[C@@]5([C@@H](O5)[C@]([C@@]3(CC2)C)(O4)O)CO)O)C
InChI InChI=1S/C20H28O6/c1-10(2)11-7-13(22)17(4)6-5-16(3)12(19(11,17)23)8-14-18(9-21)15(26-18)20(16,24)25-14/h7,10,12,14-15,21,23-24H,5-6,8-9H2,1-4H3/t12-,14+,15+,16+,17-,18+,19+,20+/m0/s1
InChI Key YIWZCWLJERZNOO-LJPUEYEWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O6
Molecular Weight 364.40 g/mol
Exact Mass 364.18858861 g/mol
Topological Polar Surface Area (TPSA) 99.50 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.93
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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(1S,2R,5R,9S,10S,12R,13R,15R)-1,9-dihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-14,16-dioxapentacyclo[10.3.1.02,10.05,9.013,15]hexadec-7-en-6-one
(1S,2R,5R,9S,10S,12R,13R,15R)-1,9-dihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-14,16-dioxapentacyclo(10.3.1.02,10.05,9.013,15)hexadec-7-en-6-one
RefChem:128998
CHEBI:210697

2D Structure

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2D Structure of Cyafricanin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9565 95.65%
Caco-2 + 0.5190 51.90%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8080 80.80%
OATP2B1 inhibitior - 0.8641 86.41%
OATP1B1 inhibitior + 0.8798 87.98%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.6136 61.36%
P-glycoprotein inhibitior - 0.8453 84.53%
P-glycoprotein substrate - 0.6449 64.49%
CYP3A4 substrate + 0.6693 66.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8810 88.10%
CYP3A4 inhibition - 0.8354 83.54%
CYP2C9 inhibition - 0.7550 75.50%
CYP2C19 inhibition - 0.8759 87.59%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.7982 79.82%
CYP2C8 inhibition - 0.7713 77.13%
CYP inhibitory promiscuity - 0.8813 88.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5349 53.49%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9807 98.07%
Skin irritation - 0.5410 54.10%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6436 64.36%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation - 0.8549 85.49%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4826 48.26%
Acute Oral Toxicity (c) III 0.4473 44.73%
Estrogen receptor binding + 0.8037 80.37%
Androgen receptor binding + 0.7504 75.04%
Thyroid receptor binding + 0.7398 73.98%
Glucocorticoid receptor binding + 0.7144 71.44%
Aromatase binding + 0.6566 65.66%
PPAR gamma + 0.5477 54.77%
Honey bee toxicity - 0.8832 88.32%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9755 97.55%

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 98.24% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.48% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.22% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.70% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.13% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.42% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.99% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.90% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.32% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.29% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.80% 89.00%

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 146683347
LOTUS LTS0073394
wikiData Q105349101