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Scutebarbatine G

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 04656dc6-ae0d-4fb3-81e9-baae9b8eba9c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[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)O)O)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)O)O)C
InChI InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
InChI Key DKZZSXIGMYMOLZ-AYADQQEJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H33NO7
Molecular Weight 471.50 g/mol
Exact Mass 471.22570239 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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Scutebarbatine K
CHEBI:66447
Q27135008
[(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
960302-86-7
rel-(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4',4a,5,5',6,6a,9,10,10a,10b-dodecahydrospiro[benzo[f]chromene-3,3'-furan]-1-yl pyridine-3-carboxylate

2D Structure

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2D Structure of Scutebarbatine G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8887 88.87%
Caco-2 - 0.6694 66.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8242 82.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8869 88.69%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.9285 92.85%
P-glycoprotein inhibitior + 0.6918 69.18%
P-glycoprotein substrate + 0.5059 50.59%
CYP3A4 substrate + 0.6663 66.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition - 0.7893 78.93%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9261 92.61%
CYP1A2 inhibition - 0.5064 50.64%
CYP2C8 inhibition + 0.8398 83.98%
CYP inhibitory promiscuity - 0.7956 79.56%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4501 45.01%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9459 94.59%
Skin irritation - 0.6693 66.93%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8219 82.19%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8513 85.13%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6810 68.10%
Acute Oral Toxicity (c) III 0.4732 47.32%
Estrogen receptor binding + 0.6959 69.59%
Androgen receptor binding + 0.6363 63.63%
Thyroid receptor binding + 0.5707 57.07%
Glucocorticoid receptor binding + 0.7812 78.12%
Aromatase binding + 0.7481 74.81%
PPAR gamma + 0.5202 52.02%
Honey bee toxicity - 0.7753 77.53%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9535 95.35%

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 94.88% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.47% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.42% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.17% 97.79%
CHEMBL2535 P11166 Glucose transporter 90.07% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.48% 91.07%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.91% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.83% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.74% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 85.91% 90.17%
CHEMBL4208 P20618 Proteasome component C5 85.86% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.58% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.92% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.41% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.96% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.94% 94.00%
CHEMBL5028 O14672 ADAM10 82.83% 97.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.09% 86.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.64% 97.53%

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 23583512
NPASS NPC138630
LOTUS LTS0096246
wikiData Q27135008