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2-[1-[[5-[[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid

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 879862bb-b3b6-4d4d-b61e-113fd8a0f68a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-[1-[[5-[[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H66O14/c1-25-12-14-31-41(3,4)16-10-18-43(31,6)29(25)22-57-36(40(53)55-9)28(21-34(47)48)38(51)58-24-42(5)17-11-19-44(7)30(26(2)13-15-32(42)44)23-56-35(39(52)54-8)27(37(49)50)20-33(45)46/h27-32,35-36H,1-2,10-24H2,3-9H3,(H,45,46)(H,47,48)(H,49,50)
InChI Key ACYBBNUXUYWVJR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H66O14
Molecular Weight 819.00 g/mol
Exact Mass 818.44525677 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.49
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[1-[[5-[[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9777 97.77%
Caco-2 - 0.8528 85.28%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8369 83.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8436 84.36%
OATP1B3 inhibitior + 0.8815 88.15%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8549 85.49%
P-glycoprotein inhibitior + 0.7696 76.96%
P-glycoprotein substrate - 0.6513 65.13%
CYP3A4 substrate + 0.6901 69.01%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.7007 70.07%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.8079 80.79%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.8598 85.98%
CYP2C8 inhibition + 0.6206 62.06%
CYP inhibitory promiscuity - 0.9213 92.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6593 65.93%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7421 74.21%
Skin corrosion - 0.9657 96.57%
Ames mutagenesis - 0.6119 61.19%
Human Ether-a-go-go-Related Gene inhibition - 0.4007 40.07%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5982 59.82%
skin sensitisation - 0.7256 72.56%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6614 66.14%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8486 84.86%
Acute Oral Toxicity (c) III 0.5343 53.43%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.7743 77.43%
Thyroid receptor binding - 0.5144 51.44%
Glucocorticoid receptor binding + 0.7196 71.96%
Aromatase binding + 0.6624 66.24%
PPAR gamma + 0.7503 75.03%
Honey bee toxicity - 0.7946 79.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9947 99.47%

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 98.39% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.00% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.66% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.64% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.97% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.82% 98.95%
CHEMBL5028 O14672 ADAM10 89.82% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.15% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.49% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.61% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.64% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.96% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.61% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.16% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.66% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.38% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.67% 100.00%

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 163099186
LOTUS LTS0204864
wikiData Q104909386