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Cyahookerin A

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 13c88331-93bc-4aef-a415-a7e248703fcb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,2R,5R,10R,12R,13S,14R)-13-[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
SMILES (Canonical) CC1C(OC(O1)C2C3CC4C5=C(CCC5(CCC4(C(C2O)(O3)O)C)C)C(C)C)C
SMILES (Isomeric) C[C@@H]1[C@@H](OC(O1)[C@@H]2[C@H]3C[C@@H]4C5=C(CC[C@@]5(CC[C@]4([C@@]([C@@H]2O)(O3)O)C)C)C(C)C)C
InChI InChI=1S/C24H38O5/c1-12(2)15-7-8-22(5)9-10-23(6)16(19(15)22)11-17-18(20(25)24(23,26)29-17)21-27-13(3)14(4)28-21/h12-14,16-18,20-21,25-26H,7-11H2,1-6H3/t13-,14+,16-,17-,18-,20-,21?,22-,23-,24-/m1/s1
InChI Key AKDMKHJGBWDSQM-HGWOPZABSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H38O5
Molecular Weight 406.60 g/mol
Exact Mass 406.27192431 g/mol
Topological Polar Surface Area (TPSA) 68.20 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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(1S,2R,5R,10R,12R,13S,14R)-13-[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
(1S,2R,5R,10R,12R,13S,14R)-13-((4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo(10.2.1.02,10.05,9)pentadec-8-ene-1,14-diol
RefChem:129006
CHEMBL5290967
CHEBI:224114

2D Structure

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2D Structure of Cyahookerin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9623 96.23%
Caco-2 - 0.5602 56.02%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7728 77.28%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior + 0.9010 90.10%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.5593 55.93%
P-glycoprotein inhibitior - 0.7676 76.76%
P-glycoprotein substrate - 0.6538 65.38%
CYP3A4 substrate + 0.6098 60.98%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.8768 87.68%
CYP2C9 inhibition - 0.7998 79.98%
CYP2C19 inhibition - 0.8061 80.61%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.7465 74.65%
CYP2C8 inhibition - 0.7478 74.78%
CYP inhibitory promiscuity - 0.8871 88.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4798 47.98%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8798 87.98%
Skin irritation - 0.5539 55.39%
Skin corrosion - 0.9168 91.68%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6500 65.00%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5949 59.49%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7748 77.48%
Acute Oral Toxicity (c) I 0.4045 40.45%
Estrogen receptor binding + 0.5762 57.62%
Androgen receptor binding + 0.6871 68.71%
Thyroid receptor binding + 0.6937 69.37%
Glucocorticoid receptor binding + 0.5636 56.36%
Aromatase binding + 0.6644 66.44%
PPAR gamma + 0.5472 54.72%
Honey bee toxicity - 0.7280 72.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9889 98.89%

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
CHEMBL1914 P06276 Butyrylcholinesterase 98.30% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.81% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.16% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.38% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.93% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.75% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.54% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.39% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.37% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.42% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.42% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145720983
LOTUS LTS0086463
wikiData Q104913562