PlantaeDB Logo
Login Sign-up

[5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-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

Top
Internal ID ceeb0984-938a-47a8-822f-bc3c93f9ebb6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
SMILES (Canonical) CC1=CCCC2C1(C(C(C3(C2(C(CC4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C)OC(=O)C6=CN=CC=C6)C
SMILES (Isomeric) CC1=CCCC2C1(C(C(C3(C2(C(CC4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C)OC(=O)C6=CN=CC=C6)C
InChI InChI=1S/C34H38N2O9/c1-20-9-6-12-24-31(20,3)27(44-30(40)23-11-8-14-36-18-23)28(42-21(2)37)33(5)32(24,4)25(15-34(45-33)16-26(38)41-19-34)43-29(39)22-10-7-13-35-17-22/h7-11,13-14,17-18,24-25,27-28H,6,12,15-16,19H2,1-5H3
InChI Key MCZQKBCMIDJMDT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H38N2O9
Molecular Weight 618.70 g/mol
Exact Mass 618.25773079 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9798 97.98%
Caco-2 - 0.7725 77.25%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8498 84.98%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8564 85.64%
OATP1B3 inhibitior + 0.9058 90.58%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8994 89.94%
P-glycoprotein substrate + 0.5294 52.94%
CYP3A4 substrate + 0.6829 68.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8780 87.80%
CYP3A4 inhibition - 0.5135 51.35%
CYP2C9 inhibition - 0.8663 86.63%
CYP2C19 inhibition - 0.8129 81.29%
CYP2D6 inhibition - 0.9084 90.84%
CYP1A2 inhibition + 0.5313 53.13%
CYP2C8 inhibition + 0.8782 87.82%
CYP inhibitory promiscuity - 0.5378 53.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5334 53.34%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.7521 75.21%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.5619 56.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7633 76.33%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.7421 74.21%
Acute Oral Toxicity (c) III 0.5042 50.42%
Estrogen receptor binding + 0.7812 78.12%
Androgen receptor binding + 0.6861 68.61%
Thyroid receptor binding + 0.6546 65.46%
Glucocorticoid receptor binding + 0.7750 77.50%
Aromatase binding + 0.6225 62.25%
PPAR gamma + 0.7011 70.11%
Honey bee toxicity - 0.7347 73.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9790 97.90%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.99% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.60% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.22% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.28% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.73% 96.09%
CHEMBL2535 P11166 Glucose transporter 91.54% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.86% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.20% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 89.97% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.38% 91.11%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.25% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.94% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.34% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.72% 94.45%
CHEMBL4208 P20618 Proteasome component C5 85.39% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.00% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.00% 95.89%
CHEMBL5028 O14672 ADAM10 84.17% 97.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.68% 97.53%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.13% 97.36%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.00% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.35% 98.75%

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.
Scutellaria barbata

Cross-Links

Top
PubChem 74065552
LOTUS LTS0003543
wikiData Q105161557