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(+)-2-Norisotetrandrine

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 13a50c6c-e8db-4c7c-87cf-4fafd6d4bb14
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S,14R)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)OC)OC)OC)OC
InChI InChI=1S/C37H40N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1
InChI Key BIQLCSCFEQRHME-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) 70.70 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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(1S,14R)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
RefChem:67203
(+)-2-norisotetrandrine
123930-96-1
CHEMBL450175
SCHEMBL15085266

2D Structure

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2D Structure of (+)-2-Norisotetrandrine

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 + 0.6678 66.78%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.8477 84.77%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.9325 93.25%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9573 95.73%
P-glycoprotein substrate + 0.6957 69.57%
CYP3A4 substrate + 0.6833 68.33%
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 + 0.5844 58.44%
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 - 0.9542 95.42%
Skin irritation - 0.7608 76.08%
Skin corrosion - 0.9410 94.10%
Ames mutagenesis + 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9592 95.92%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7812 78.12%
Acute Oral Toxicity (c) III 0.5873 58.73%
Estrogen receptor binding + 0.7794 77.94%
Androgen receptor binding + 0.7256 72.56%
Thyroid receptor binding + 0.7071 70.71%
Glucocorticoid receptor binding + 0.8775 87.75%
Aromatase binding + 0.5759 57.59%
PPAR gamma + 0.6549 65.49%
Honey bee toxicity - 0.6963 69.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
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 99.28% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.00% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.25% 94.45%
CHEMBL2056 P21728 Dopamine D1 receptor 93.14% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 90.77% 95.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.35% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.46% 85.14%
CHEMBL4302 P08183 P-glycoprotein 1 88.74% 92.98%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.21% 97.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.07% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.08% 97.09%
CHEMBL2535 P11166 Glucose transporter 86.99% 98.75%
CHEMBL2581 P07339 Cathepsin D 86.89% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.51% 82.38%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.83% 90.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.79% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.66% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.63% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.56% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.55% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.26% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.95% 89.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 80.82% 96.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.67% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.32% 100.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.19% 92.38%

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 9960485
NPASS NPC243454
ChEMBL CHEMBL450175
LOTUS LTS0092128
wikiData Q104936712