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trimethyl (1R,2S)-1-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylate

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 df26a91e-9018-4ed6-b553-ade56eed74d6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name trimethyl (1R,2S)-1-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H38O8/c1-15-8-9-18-23(2,14-25)10-7-11-24(18,3)17(15)13-32-20(22(28)31-6)16(21(27)30-5)12-19(26)29-4/h16-18,20,25H,1,7-14H2,2-6H3/t16-,17-,18-,20+,23-,24+/m0/s1
InChI Key YCEDLUKLAQSNAA-NVZATTGYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38O8
Molecular Weight 454.60 g/mol
Exact Mass 454.25666817 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of trimethyl (1R,2S)-1-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9543 95.43%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8009 80.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8421 84.21%
OATP1B3 inhibitior + 0.8607 86.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.9156 91.56%
P-glycoprotein inhibitior + 0.6384 63.84%
P-glycoprotein substrate - 0.6607 66.07%
CYP3A4 substrate + 0.6906 69.06%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.5916 59.16%
CYP2C9 inhibition - 0.7945 79.45%
CYP2C19 inhibition - 0.7484 74.84%
CYP2D6 inhibition - 0.9454 94.54%
CYP1A2 inhibition - 0.7984 79.84%
CYP2C8 inhibition + 0.5496 54.96%
CYP inhibitory promiscuity - 0.8635 86.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8820 88.20%
Carcinogenicity (trinary) Non-required 0.6636 66.36%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8237 82.37%
Skin irritation - 0.6847 68.47%
Skin corrosion - 0.9717 97.17%
Ames mutagenesis - 0.7419 74.19%
Human Ether-a-go-go-Related Gene inhibition - 0.4627 46.27%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8449 84.49%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.6650 66.50%
Acute Oral Toxicity (c) III 0.6043 60.43%
Estrogen receptor binding + 0.6807 68.07%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.6715 67.15%
Glucocorticoid receptor binding + 0.8213 82.13%
Aromatase binding + 0.6606 66.06%
PPAR gamma + 0.6900 69.00%
Honey bee toxicity - 0.8295 82.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9917 99.17%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.41% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.10% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.95% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.76% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.16% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.42% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.46% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.46% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.04% 94.33%
CHEMBL5028 O14672 ADAM10 85.03% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.46% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.87% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.71% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.37% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.99% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.57% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.01% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.99% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 80.93% 95.93%
CHEMBL233 P35372 Mu opioid receptor 80.73% 97.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.55% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.52% 96.90%

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 13993294
LOTUS LTS0053168
wikiData Q105346221