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7-Deacetylazorellano

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 1ae88419-b6e1-441e-a4ac-6a4cecbe4f3b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Valparane and mulinane diterpenoids
IUPAC Name (1R,2R,5R,6R,8S,9S,12R,13R)-6,9,12-trimethyl-5-propan-2-yltetracyclo[7.5.0.01,13.02,6]tetradecane-8,12-diol
SMILES (Canonical) CC(C)C1CCC2C1(CC(C3(C24CC4C(CC3)(C)O)C)O)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@@]3([C@]24C[C@H]4[C@](CC3)(C)O)C)O)C
InChI InChI=1S/C20H34O2/c1-12(2)13-6-7-14-17(13,3)11-16(21)18(4)8-9-19(5,22)15-10-20(14,15)18/h12-16,21-22H,6-11H2,1-5H3/t13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
InChI Key ILPDTSYRHIBYGR-XYEKPRFQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H34O2
Molecular Weight 306.50 g/mol
Exact Mass 306.255880323 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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7-Deacetyl-azorellano
1H-Cyclopenta[a]cyclopropa[i]naphthalene-5,8-diol, dodecahydro-5,7a,9a-trimethyl-1-(1-methylethyl)-, (1R,3aR,4aR,5R,7aS,8S,9aR)-

2D Structure

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2D Structure of 7-Deacetylazorellano

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.5887 58.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5153 51.53%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9312 93.12%
OATP1B3 inhibitior + 0.9498 94.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8428 84.28%
P-glycoprotein inhibitior - 0.8814 88.14%
P-glycoprotein substrate - 0.7757 77.57%
CYP3A4 substrate + 0.5822 58.22%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7016 70.16%
CYP3A4 inhibition - 0.8885 88.85%
CYP2C9 inhibition - 0.7114 71.14%
CYP2C19 inhibition - 0.7846 78.46%
CYP2D6 inhibition - 0.9581 95.81%
CYP1A2 inhibition + 0.6477 64.77%
CYP2C8 inhibition - 0.8916 89.16%
CYP inhibitory promiscuity - 0.8745 87.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6049 60.49%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.6678 66.78%
Skin irritation + 0.5343 53.43%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis - 0.6747 67.47%
Human Ether-a-go-go-Related Gene inhibition - 0.6695 66.95%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6283 62.83%
skin sensitisation - 0.5702 57.02%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8786 87.86%
Acute Oral Toxicity (c) III 0.7231 72.31%
Estrogen receptor binding + 0.8645 86.45%
Androgen receptor binding + 0.6470 64.70%
Thyroid receptor binding + 0.6997 69.97%
Glucocorticoid receptor binding + 0.6750 67.50%
Aromatase binding + 0.6788 67.88%
PPAR gamma - 0.6161 61.61%
Honey bee toxicity - 0.7812 78.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9547 95.47%

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 94.25% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.04% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 92.93% 87.16%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.97% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.80% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.62% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.26% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 88.25% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.76% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 87.64% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 87.39% 94.75%
CHEMBL268 P43235 Cathepsin K 86.98% 96.85%
CHEMBL2996 Q05655 Protein kinase C delta 86.02% 97.79%
CHEMBL325 Q13547 Histone deacetylase 1 85.95% 95.92%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.15% 92.86%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.11% 97.47%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.47% 95.58%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.20% 92.88%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.04% 85.31%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.43% 95.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.38% 95.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.77% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.33% 96.47%
CHEMBL2581 P07339 Cathepsin D 81.18% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.17% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.88% 99.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.64% 91.11%

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 21593174
LOTUS LTS0235850
wikiData Q105115357