PlantaeDB Logo
Login Sign-up

[(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(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 a2fbf2f9-733d-4530-899a-3664627e80ed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(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)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7)C
SMILES (Isomeric) CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7)C
InChI InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35-,36-,37-,38+/m0/s1
InChI Key JSOPCSZTJHEWCM-YBNGNYGTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C38H39N3O9
Molecular Weight 681.70 g/mol
Exact Mass 681.26862983 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 12
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(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 - 0.7949 79.49%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8498 84.98%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.8694 86.94%
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 + 0.8961 89.61%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6691 66.91%
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 + 0.8800 88.00%
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 - 0.9079 90.79%
Skin irritation - 0.7521 75.21%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.5219 52.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7758 77.58%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6552 65.52%
Acute Oral Toxicity (c) III 0.5042 50.42%
Estrogen receptor binding + 0.7736 77.36%
Androgen receptor binding + 0.6829 68.29%
Thyroid receptor binding + 0.6627 66.27%
Glucocorticoid receptor binding + 0.7538 75.38%
Aromatase binding + 0.6035 60.35%
PPAR gamma + 0.6786 67.86%
Honey bee toxicity - 0.7684 76.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5450 54.50%
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 95.18% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.83% 98.95%
CHEMBL2535 P11166 Glucose transporter 93.07% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.47% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.88% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.26% 94.80%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.69% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.58% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.31% 97.09%
CHEMBL4208 P20618 Proteasome component C5 86.94% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.68% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.18% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.97% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.49% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.40% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.33% 95.89%
CHEMBL5028 O14672 ADAM10 83.67% 97.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.72% 86.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.40% 95.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 82.12% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.59% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.57% 91.24%

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 44604690
NPASS NPC91125
LOTUS LTS0215376
wikiData Q105134488