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(8'-Hydroxy-4',4b,8,8,10a-pentamethyl-3'-oxospiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,7'-6-oxabicyclo[3.2.1]octane]-9-yl) acetate

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 a1e0cedc-4f5c-4863-9b5a-9452c1229ef4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (8'-hydroxy-4',4b,8,8,10a-pentamethyl-3'-oxospiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,7'-6-oxabicyclo[3.2.1]octane]-9-yl) acetate
SMILES (Canonical) CC1C2C(C(CC1=O)C3(O2)CCC4C5(CCCC(C5C(CC4(C3)C)OC(=O)C)(C)C)C)O
SMILES (Isomeric) CC1C2C(C(CC1=O)C3(O2)CCC4C5(CCCC(C5C(CC4(C3)C)OC(=O)C)(C)C)C)O
InChI InChI=1S/C27H42O5/c1-15-18(29)12-17-21(30)22(15)32-27(17)11-8-20-25(5,14-27)13-19(31-16(2)28)23-24(3,4)9-7-10-26(20,23)6/h15,17,19-23,30H,7-14H2,1-6H3
InChI Key ADMZBYSSCXRYIV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O5
Molecular Weight 446.60 g/mol
Exact Mass 446.30322444 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8'-Hydroxy-4',4b,8,8,10a-pentamethyl-3'-oxospiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,7'-6-oxabicyclo[3.2.1]octane]-9-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9692 96.92%
Caco-2 - 0.5951 59.51%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7865 78.65%
OATP2B1 inhibitior - 0.7188 71.88%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.8126 81.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.6963 69.63%
P-glycoprotein inhibitior - 0.5321 53.21%
P-glycoprotein substrate - 0.6365 63.65%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8400 84.00%
CYP3A4 inhibition - 0.7234 72.34%
CYP2C9 inhibition - 0.6803 68.03%
CYP2C19 inhibition - 0.6080 60.80%
CYP2D6 inhibition - 0.9675 96.75%
CYP1A2 inhibition - 0.6229 62.29%
CYP2C8 inhibition + 0.4544 45.44%
CYP inhibitory promiscuity - 0.9638 96.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6340 63.40%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9102 91.02%
Skin irritation - 0.5673 56.73%
Skin corrosion - 0.8636 86.36%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6265 62.65%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5853 58.53%
Acute Oral Toxicity (c) III 0.4002 40.02%
Estrogen receptor binding + 0.8227 82.27%
Androgen receptor binding + 0.6548 65.48%
Thyroid receptor binding + 0.5318 53.18%
Glucocorticoid receptor binding + 0.7421 74.21%
Aromatase binding + 0.6691 66.91%
PPAR gamma + 0.6571 65.71%
Honey bee toxicity - 0.6599 65.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5150 51.50%
Fish aquatic toxicity + 0.9881 98.81%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.01% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.79% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.68% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.39% 85.30%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.31% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.58% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.58% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.54% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.62% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.61% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 86.82% 97.05%
CHEMBL259 P32245 Melanocortin receptor 4 86.32% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.14% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.01% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 84.91% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.90% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.77% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.61% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.60% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.25% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.51% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.43% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.39% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.14% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 81.80% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.89% 90.08%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.59% 94.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.30% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.28% 93.56%

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 73837782
LOTUS LTS0269799
wikiData Q104909684