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(1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-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 5faef139-9844-4f61-b8d6-1d3d82c9b7e9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl) pyridine-3-carboxylate
SMILES (Canonical) CC1=CCCC2C1(C(C(C3(C2(C(CC4(O3)CC(=O)OC4)OC(=O)C)C)C)OC(=O)C)OC(=O)C5=CN=CC=C5)C
SMILES (Isomeric) CC1=CCCC2C1(C(C(C3(C2(C(CC4(O3)CC(=O)OC4)OC(=O)C)C)C)OC(=O)C)OC(=O)C5=CN=CC=C5)C
InChI InChI=1S/C30H37NO9/c1-17-9-7-11-21-27(17,4)24(39-26(35)20-10-8-12-31-15-20)25(38-19(3)33)29(6)28(21,5)22(37-18(2)32)13-30(40-29)14-23(34)36-16-30/h8-10,12,15,21-22,24-25H,7,11,13-14,16H2,1-6H3
InChI Key PGDYKRFBYIVCFR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37NO9
Molecular Weight 555.60 g/mol
Exact Mass 555.24683176 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-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 + 0.9857 98.57%
Caco-2 - 0.7169 71.69%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8242 82.42%
OATP2B1 inhibitior - 0.7207 72.07%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9914 99.14%
P-glycoprotein inhibitior + 0.8781 87.81%
P-glycoprotein substrate + 0.5177 51.77%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8780 87.80%
CYP3A4 inhibition - 0.5147 51.47%
CYP2C9 inhibition - 0.8949 89.49%
CYP2C19 inhibition - 0.8249 82.49%
CYP2D6 inhibition - 0.9104 91.04%
CYP1A2 inhibition + 0.5488 54.88%
CYP2C8 inhibition + 0.8807 88.07%
CYP inhibitory promiscuity - 0.5320 53.20%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5187 51.87%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.7272 72.72%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.5519 55.19%
Human Ether-a-go-go-Related Gene inhibition + 0.7365 73.65%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.7340 73.40%
Acute Oral Toxicity (c) III 0.4854 48.54%
Estrogen receptor binding + 0.8205 82.05%
Androgen receptor binding + 0.6548 65.48%
Thyroid receptor binding + 0.6621 66.21%
Glucocorticoid receptor binding + 0.8091 80.91%
Aromatase binding + 0.7193 71.93%
PPAR gamma + 0.7272 72.72%
Honey bee toxicity - 0.7360 73.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5450 54.50%
Fish aquatic toxicity + 0.9586 95.86%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.60% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.32% 99.23%
CHEMBL2581 P07339 Cathepsin D 94.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.72% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.28% 94.80%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.92% 85.14%
CHEMBL2535 P11166 Glucose transporter 91.54% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.20% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 89.99% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.97% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.66% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.25% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.94% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.11% 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 84.58% 97.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.68% 97.53%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.00% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.00% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.57% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.45% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.05% 92.94%

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 73046624
LOTUS LTS0061318
wikiData Q105208336