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[2,3-dihydroxy-3,4,8,8a-tetramethyl-4-(6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

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 530d5cca-7c74-4b24-b701-04bb0eab2d88
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [2,3-dihydroxy-3,4,8,8a-tetramethyl-4-(6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
SMILES (Canonical) CC1=CCCC2C1(C(C(C(C2(C)C3CC4=C(O3)C(=O)OC4)(C)O)O)OC(=O)C5=CN=CC=C5)C
SMILES (Isomeric) CC1=CCCC2C1(C(C(C(C2(C)C3CC4=C(O3)C(=O)OC4)(C)O)O)OC(=O)C5=CN=CC=C5)C
InChI InChI=1S/C26H31NO7/c1-14-7-5-9-17-24(14,2)21(34-22(29)15-8-6-10-27-12-15)20(28)26(4,31)25(17,3)18-11-16-13-32-23(30)19(16)33-18/h6-8,10,12,17-18,20-21,28,31H,5,9,11,13H2,1-4H3
InChI Key ADBRHQRSKHISPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31NO7
Molecular Weight 469.50 g/mol
Exact Mass 469.21005233 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,3-dihydroxy-3,4,8,8a-tetramethyl-4-(6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9298 92.98%
Caco-2 - 0.7186 71.86%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8508 85.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8993 89.93%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9396 93.96%
P-glycoprotein inhibitior + 0.6832 68.32%
P-glycoprotein substrate - 0.5522 55.22%
CYP3A4 substrate + 0.6654 66.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8796 87.96%
CYP3A4 inhibition - 0.7449 74.49%
CYP2C9 inhibition - 0.8184 81.84%
CYP2C19 inhibition - 0.8495 84.95%
CYP2D6 inhibition - 0.9197 91.97%
CYP1A2 inhibition - 0.5661 56.61%
CYP2C8 inhibition + 0.7855 78.55%
CYP inhibitory promiscuity - 0.6808 68.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4405 44.05%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.6876 68.76%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.5389 53.89%
Human Ether-a-go-go-Related Gene inhibition + 0.7227 72.27%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4774 47.74%
Acute Oral Toxicity (c) III 0.3886 38.86%
Estrogen receptor binding + 0.7978 79.78%
Androgen receptor binding + 0.6697 66.97%
Thyroid receptor binding + 0.5639 56.39%
Glucocorticoid receptor binding + 0.8260 82.60%
Aromatase binding + 0.7887 78.87%
PPAR gamma + 0.5663 56.63%
Honey bee toxicity - 0.7814 78.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9257 92.57%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.27% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 95.64% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.38% 86.33%
CHEMBL2535 P11166 Glucose transporter 92.30% 98.75%
CHEMBL2581 P07339 Cathepsin D 91.60% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.90% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.47% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.78% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.90% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.19% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.97% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.44% 94.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.11% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.65% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.17% 83.00%
CHEMBL5028 O14672 ADAM10 83.16% 97.50%
CHEMBL4208 P20618 Proteasome component C5 83.12% 90.00%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 82.41% 95.55%
CHEMBL3401 O75469 Pregnane X receptor 82.33% 94.73%
CHEMBL1902 P62942 FK506-binding protein 1A 81.68% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.15% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.07% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.70% 86.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.19% 97.33%

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.
Scutellaria barbata

Cross-Links

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PubChem 74065553
LOTUS LTS0166160
wikiData Q104909460