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Alcyonin

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 4794a2b7-4628-41f8-9d8e-38ee9473c5f8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2R,6R,7R,8R,9R,10S,12S)-12-hydroperoxy-9-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate
SMILES (Canonical) CC1=CCC(C2C1C3CC(=C)C(CC(C(C2O3)(C)O)OC(=O)C)OO)C(C)C
SMILES (Isomeric) CC1=CC[C@@H]([C@@H]2[C@H]1[C@H]3CC(=C)[C@H](C[C@@H]([C@@]([C@@H]2O3)(C)O)OC(=O)C)OO)C(C)C
InChI InChI=1S/C22H34O6/c1-11(2)15-8-7-12(3)19-17-9-13(4)16(28-25)10-18(26-14(5)23)22(6,24)21(27-17)20(15)19/h7,11,15-21,24-25H,4,8-10H2,1-3,5-6H3/t15-,16+,17-,18+,19-,20-,21-,22-/m1/s1
InChI Key FWTHLONYJCIPFC-DIHPLBBDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O6
Molecular Weight 394.50 g/mol
Exact Mass 394.23553880 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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115834-33-8
DTXSID00921822
5,12-Epoxybenzocyclodecene-6,7-diol, 3,4,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-9-hydroperoxy-1,6-dimethyl-10-methylene-4-(1-methylethyl)-, 7-acetate, (4R,4aR,5R,6R,7S,9S,12R,12aR)-
9-Hydroperoxy-6-hydroxy-1,6-dimethyl-10-methylidene-4-(propan-2-yl)-3,4,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-5,12-epoxybenzo[10]annulen-7-yl acetate

2D Structure

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2D Structure of Alcyonin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9664 96.64%
Caco-2 - 0.5384 53.84%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6759 67.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8713 87.13%
OATP1B3 inhibitior + 0.8896 88.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6799 67.99%
P-glycoprotein inhibitior - 0.6113 61.13%
P-glycoprotein substrate - 0.5109 51.09%
CYP3A4 substrate + 0.6651 66.51%
CYP2C9 substrate - 0.6140 61.40%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.6848 68.48%
CYP2C9 inhibition - 0.7834 78.34%
CYP2C19 inhibition - 0.7090 70.90%
CYP2D6 inhibition - 0.9196 91.96%
CYP1A2 inhibition - 0.6571 65.71%
CYP2C8 inhibition - 0.6366 63.66%
CYP inhibitory promiscuity - 0.7295 72.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5249 52.49%
Eye corrosion - 0.9753 97.53%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.6241 62.41%
Skin corrosion - 0.8953 89.53%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5774 57.74%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.7205 72.05%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7294 72.94%
Acute Oral Toxicity (c) III 0.4588 45.88%
Estrogen receptor binding + 0.7730 77.30%
Androgen receptor binding + 0.5926 59.26%
Thyroid receptor binding - 0.4879 48.79%
Glucocorticoid receptor binding + 0.6735 67.35%
Aromatase binding + 0.6015 60.15%
PPAR gamma + 0.6545 65.45%
Honey bee toxicity - 0.7154 71.54%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9895 98.95%

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 96.91% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.29% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.08% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 88.82% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.45% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.18% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.92% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.20% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.06% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.60% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.43% 97.14%
CHEMBL2581 P07339 Cathepsin D 80.44% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 80.31% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.17% 96.95%

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 189330
LOTUS LTS0259752
wikiData Q82894922