PlantaeDB Logo
Login Sign-up

[(3S,3aS,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-9-yl] 2-hydroxyoctanoate

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

Top
Internal ID 6f9d5f60-798e-46e7-a05a-812ce865b3dd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives
IUPAC Name [(3S,3aS,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-9-yl] 2-hydroxyoctanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H34O8/c1-4-5-6-7-8-14(25)19(27)30-15-11-22(2,3)16-10-9-13(12-24)17-20(28)31-21(29)23(16,17)18(15)26/h9,12,14-18,20,25-26,28H,4-8,10-11H2,1-3H3/t14?,15-,16-,17+,18-,20-,23+/m0/s1
InChI Key DSJKYHXDKAFGAJ-MCCJONFTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H34O8
Molecular Weight 438.50 g/mol
Exact Mass 438.22536804 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.64
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,3aS,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-9-yl] 2-hydroxyoctanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.7021 70.21%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7636 76.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8571 85.71%
OATP1B3 inhibitior + 0.8475 84.75%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.4361 43.61%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition + 0.7893 78.93%
CYP2C9 inhibition - 0.6315 63.15%
CYP2C19 inhibition - 0.6627 66.27%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.7956 79.56%
CYP2C8 inhibition + 0.5727 57.27%
CYP inhibitory promiscuity - 0.7323 73.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5429 54.29%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9466 94.66%
Skin irritation + 0.6446 64.46%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4786 47.86%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8394 83.94%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7026 70.26%
Acute Oral Toxicity (c) I 0.4883 48.83%
Estrogen receptor binding + 0.7493 74.93%
Androgen receptor binding + 0.6560 65.60%
Thyroid receptor binding - 0.5125 51.25%
Glucocorticoid receptor binding + 0.7103 71.03%
Aromatase binding + 0.5740 57.40%
PPAR gamma + 0.5505 55.05%
Honey bee toxicity - 0.8450 84.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5830 58.30%
Fish aquatic toxicity + 0.9963 99.63%

Targets

Top

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 97.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.73% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.26% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.36% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.58% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 91.63% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.72% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.16% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.89% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.47% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.03% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.94% 85.94%
CHEMBL340 P08684 Cytochrome P450 3A4 86.68% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.75% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.43% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.32% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.73% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.31% 97.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.97% 96.77%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.55% 89.34%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.41% 94.08%
CHEMBL3401 O75469 Pregnane X receptor 83.39% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.25% 95.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.89% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 81.74% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.57% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.17% 100.00%

Plants that contains it

Top
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

Top
PubChem 10094677
LOTUS LTS0239603
wikiData Q77381097