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2-[3a,9b-Dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2'-oxospiro[1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalene-6,5'-oxane]-7-yl]propan-2-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 73cc467e-c952-47d2-be75-53ef1491043e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[3a,9b-dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2'-oxospiro[1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalene-6,5'-oxane]-7-yl]propan-2-yl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44O6/c1-19-8-10-25(37-28(19)35)20(2)22-12-15-31(7)23-9-11-26(29(4,5)38-21(3)33)32(17-14-27(34)36-18-32)24(23)13-16-30(22,31)6/h8-9,13,20,22,25-26H,10-12,14-18H2,1-7H3
InChI Key VDKSDWRGGWZTPZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O6
Molecular Weight 524.70 g/mol
Exact Mass 524.31378912 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3a,9b-Dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2'-oxospiro[1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalene-6,5'-oxane]-7-yl]propan-2-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 + 0.9882 98.82%
Caco-2 - 0.6176 61.76%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8791 87.91%
OATP2B1 inhibitior - 0.7223 72.23%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9644 96.44%
P-glycoprotein inhibitior + 0.8840 88.40%
P-glycoprotein substrate + 0.6091 60.91%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9063 90.63%
CYP3A4 inhibition - 0.7828 78.28%
CYP2C9 inhibition - 0.8510 85.10%
CYP2C19 inhibition - 0.9164 91.64%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.8365 83.65%
CYP2C8 inhibition + 0.6809 68.09%
CYP inhibitory promiscuity - 0.8631 86.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6188 61.88%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9318 93.18%
Skin irritation - 0.5806 58.06%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6817 68.17%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6102 61.02%
skin sensitisation - 0.7635 76.35%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6114 61.14%
Acute Oral Toxicity (c) III 0.6437 64.37%
Estrogen receptor binding + 0.7617 76.17%
Androgen receptor binding + 0.7162 71.62%
Thyroid receptor binding + 0.6720 67.20%
Glucocorticoid receptor binding + 0.8263 82.63%
Aromatase binding + 0.7706 77.06%
PPAR gamma + 0.6818 68.18%
Honey bee toxicity - 0.7260 72.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9937 99.37%

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 98.41% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.84% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.34% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.71% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.55% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.24% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 88.04% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.71% 96.77%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.63% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 87.23% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.41% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.65% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.15% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.69% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.52% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.09% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.87% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.83% 96.09%
CHEMBL5028 O14672 ADAM10 82.80% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.49% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.32% 94.00%

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 163058331
LOTUS LTS0193426
wikiData Q104199252