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Norobaberine

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 135240b5-c8cc-496c-a9e7-f26398980b9a
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,14S)-6,20,21,25-tetramethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)OC
InChI InChI=1S/C37H40N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1
InChI Key ULYPVLZRRZENPT-WDYNHAJCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O6
Molecular Weight 608.70 g/mol
Exact Mass 608.28863700 g/mol
Topological Polar Surface Area (TPSA) 70.60 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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(+)-2-norobaberine
CHEMBL506363

2D Structure

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2D Structure of Norobaberine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9203 92.03%
Caco-2 + 0.6748 67.48%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.8477 84.77%
OATP2B1 inhibitior - 0.7196 71.96%
OATP1B1 inhibitior + 0.9307 93.07%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9975 99.75%
P-glycoprotein inhibitior + 0.9624 96.24%
P-glycoprotein substrate + 0.6878 68.78%
CYP3A4 substrate + 0.6864 68.64%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate + 0.7536 75.36%
CYP3A4 inhibition - 0.8759 87.59%
CYP2C9 inhibition - 0.9456 94.56%
CYP2C19 inhibition - 0.9580 95.80%
CYP2D6 inhibition - 0.9532 95.32%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition + 0.5714 57.14%
CYP inhibitory promiscuity - 0.9764 97.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6537 65.37%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9539 95.39%
Skin irritation - 0.7608 76.08%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis + 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9600 96.00%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8387 83.87%
Acute Oral Toxicity (c) III 0.5873 58.73%
Estrogen receptor binding + 0.7082 70.82%
Androgen receptor binding + 0.7164 71.64%
Thyroid receptor binding + 0.6606 66.06%
Glucocorticoid receptor binding + 0.8674 86.74%
Aromatase binding + 0.5697 56.97%
PPAR gamma + 0.6240 62.40%
Honey bee toxicity - 0.7208 72.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7170 71.70%

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 99.46% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.90% 93.99%
CHEMBL2056 P21728 Dopamine D1 receptor 94.73% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 92.56% 95.62%
CHEMBL4302 P08183 P-glycoprotein 1 90.83% 92.98%
CHEMBL2581 P07339 Cathepsin D 89.89% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.82% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.16% 95.89%
CHEMBL2535 P11166 Glucose transporter 87.67% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.28% 89.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.90% 95.78%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.52% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.43% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.41% 97.31%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.84% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.77% 95.56%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.36% 90.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.17% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.80% 91.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.21% 82.38%
CHEMBL5747 Q92793 CREB-binding protein 83.18% 95.12%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 83.02% 96.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.59% 86.33%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.86% 95.53%
CHEMBL4208 P20618 Proteasome component C5 80.99% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.20% 100.00%

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.
Stephania pierrei

Cross-Links

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PubChem 21582958
NPASS NPC475479
ChEMBL CHEMBL506363
LOTUS LTS0134819
wikiData Q105275424