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Scutebarbatine I(rel)

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 262847e9-dc58-4502-8ca8-bd30f9f8c06e
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
IUPAC Name [(1S,3R,4S,4aR,8R,8aR)-4-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8a-(acetyloxymethyl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate
SMILES (Canonical) CCOC1CC2CC(OC2O1)C3(C(CC(C4(C3CCCC45CO5)COC(=O)C)OC(=O)C6=CN=CC=C6)C)C
SMILES (Isomeric) CCO[C@H]1C[C@@H]2C[C@H](O[C@@H]2O1)[C@]3([C@@H](C[C@@H]([C@@]4([C@@H]3CCC[C@]45CO5)COC(=O)C)OC(=O)C6=CN=CC=C6)C)C
InChI InChI=1S/C30H41NO8/c1-5-34-25-14-21-13-23(38-27(21)39-25)28(4)18(2)12-24(37-26(33)20-8-7-11-31-15-20)30(17-35-19(3)32)22(28)9-6-10-29(30)16-36-29/h7-8,11,15,18,21-25,27H,5-6,9-10,12-14,16-17H2,1-4H3/t18-,21+,22-,23+,24+,25-,27-,28+,29+,30+/m1/s1
InChI Key QKISVSHUNJJKNY-MSTMNAHCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H41NO8
Molecular Weight 543.60 g/mol
Exact Mass 543.28321727 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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CHEBI:66449
Q27135010
[(1S,3R,4S,4aR,8R,8aR)-4-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8a-(acetyloxymethyl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate

2D Structure

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2D Structure of Scutebarbatine I(rel)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9821 98.21%
Caco-2 - 0.7568 75.68%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7439 74.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9528 95.28%
P-glycoprotein inhibitior + 0.7370 73.70%
P-glycoprotein substrate + 0.6255 62.55%
CYP3A4 substrate + 0.7019 70.19%
CYP2C9 substrate - 0.6064 60.64%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition + 0.7266 72.66%
CYP2C9 inhibition - 0.7124 71.24%
CYP2C19 inhibition - 0.6106 61.06%
CYP2D6 inhibition - 0.9246 92.46%
CYP1A2 inhibition - 0.6951 69.51%
CYP2C8 inhibition + 0.8785 87.85%
CYP inhibitory promiscuity + 0.5600 56.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5910 59.10%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9437 94.37%
Skin irritation - 0.8046 80.46%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8314 83.14%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5745 57.45%
skin sensitisation - 0.8768 87.68%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5553 55.53%
Acute Oral Toxicity (c) III 0.4981 49.81%
Estrogen receptor binding + 0.8529 85.29%
Androgen receptor binding + 0.6491 64.91%
Thyroid receptor binding - 0.4940 49.40%
Glucocorticoid receptor binding + 0.7405 74.05%
Aromatase binding + 0.7755 77.55%
PPAR gamma + 0.6668 66.68%
Honey bee toxicity - 0.7676 76.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9678 96.78%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.71% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.76% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.64% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.14% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 87.59% 97.79%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.57% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.32% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.04% 89.34%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.92% 81.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.49% 97.25%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.39% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.27% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.06% 94.45%
CHEMBL5028 O14672 ADAM10 84.70% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.67% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.48% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.14% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.12% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.99% 85.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.64% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.22% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.22% 91.07%

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
Vitis vinifera

Cross-Links

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PubChem 24814211
NPASS NPC8339
LOTUS LTS0212700
wikiData Q105124119