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[8-formyl-3a,5a-dimethyl-4-oxo-1-propan-2-yl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,6,9,10,10a-hexahydro-2H-cyclohepta[e]inden-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 2b70f8d2-91dc-4e6a-bd5e-1547516e3840
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [8-formyl-3a,5a-dimethyl-4-oxo-1-propan-2-yl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,6,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] acetate
SMILES (Canonical) CC(C)C1=C2C3CC(C(=CC(C3(CC(=O)C2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O)OC(=O)C
SMILES (Isomeric) CC(C)C1=C2C3CC(C(=CC(C3(CC(=O)C2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O)OC(=O)C
InChI InChI=1S/C27H38O9/c1-13(2)16-6-7-26(4)20(31)10-27(5)17(22(16)26)9-19(35-14(3)29)15(11-28)8-21(27)36-25-24(33)23(32)18(30)12-34-25/h8,11,13,17-19,21,23-25,30,32-33H,6-7,9-10,12H2,1-5H3
InChI Key SRARCXKPZDYZMB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H38O9
Molecular Weight 506.60 g/mol
Exact Mass 506.25158279 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 1.62
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-formyl-3a,5a-dimethyl-4-oxo-1-propan-2-yl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,6,9,10,10a-hexahydro-2H-cyclohepta[e]inden-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 + 0.9164 91.64%
Caco-2 - 0.7388 73.88%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8469 84.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7779 77.79%
OATP1B3 inhibitior + 0.9093 90.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6850 68.50%
BSEP inhibitior + 0.8222 82.22%
P-glycoprotein inhibitior + 0.5819 58.19%
P-glycoprotein substrate + 0.5318 53.18%
CYP3A4 substrate + 0.6997 69.97%
CYP2C9 substrate - 0.7915 79.15%
CYP2D6 substrate - 0.8941 89.41%
CYP3A4 inhibition - 0.8860 88.60%
CYP2C9 inhibition - 0.6983 69.83%
CYP2C19 inhibition - 0.8780 87.80%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.7974 79.74%
CYP2C8 inhibition + 0.4660 46.60%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6659 66.59%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9419 94.19%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6615 66.15%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5335 53.35%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7195 71.95%
Acute Oral Toxicity (c) III 0.4835 48.35%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.6401 64.01%
Thyroid receptor binding - 0.5370 53.70%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.6771 67.71%
PPAR gamma + 0.5770 57.70%
Honey bee toxicity - 0.5929 59.29%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9868 98.68%

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 99.06% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.41% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.53% 96.77%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 90.28% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.51% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.46% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.23% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 86.37% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.35% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.92% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.51% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.50% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.32% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.56% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.51% 92.88%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.28% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 81.60% 94.75%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.98% 94.08%
CHEMBL1951 P21397 Monoamine oxidase A 80.56% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.43% 83.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.25% 80.96%

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 163081723
LOTUS LTS0227640
wikiData Q104197556