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(+)-2'-Norcocsuline

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 985ceb96-154c-403f-8ca2-db4de5773799
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (8S,21S)-27-methoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol
SMILES (Canonical) CN1CCC2=CC3=C4C=C2C1CC5=CC(=C(C=C5)O)OC6=CC=C(CC7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
SMILES (Isomeric) CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6
InChI InChI=1S/C34H32N2O5/c1-36-12-10-21-16-29-30-18-24(21)26(36)14-20-5-8-27(37)28(15-20)39-23-6-3-19(4-7-23)13-25-32-22(9-11-35-25)17-31(38-2)33(40-29)34(32)41-30/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1
InChI Key AVICOTFUCGWABJ-UIOOFZCWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H32N2O5
Molecular Weight 548.60 g/mol
Exact Mass 548.23112213 g/mol
Topological Polar Surface Area (TPSA) 72.40 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(8S,21S)-27-methoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo(19.9.3.216,19.14,30.110,14.03,8.025,33.028,32)heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol
(8S,21S)-27-methoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol
RefChem:67199
39986-72-6
CHEMBL443331

2D Structure

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2D Structure of (+)-2'-Norcocsuline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8631 86.31%
Caco-2 + 0.5266 52.66%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.7287 72.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9326 93.26%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9941 99.41%
P-glycoprotein inhibitior + 0.9431 94.31%
P-glycoprotein substrate + 0.6970 69.70%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.9736 97.36%
CYP2C9 inhibition - 0.9607 96.07%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9157 91.57%
CYP1A2 inhibition - 0.8822 88.22%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9802 98.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6863 68.63%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9681 96.81%
Skin irritation - 0.7555 75.55%
Skin corrosion - 0.9418 94.18%
Ames mutagenesis + 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8851 88.51%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6107 61.07%
Acute Oral Toxicity (c) III 0.5979 59.79%
Estrogen receptor binding + 0.7576 75.76%
Androgen receptor binding + 0.7373 73.73%
Thyroid receptor binding + 0.5842 58.42%
Glucocorticoid receptor binding + 0.8320 83.20%
Aromatase binding + 0.5363 53.63%
PPAR gamma + 0.7084 70.84%
Honey bee toxicity - 0.7063 70.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.4343 43.43%

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 99.38% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.42% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.27% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.38% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 92.73% 95.62%
CHEMBL2581 P07339 Cathepsin D 92.38% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.38% 95.56%
CHEMBL2056 P21728 Dopamine D1 receptor 90.51% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.12% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.10% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.88% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.55% 89.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.49% 90.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.90% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.80% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.31% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.55% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.52% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.23% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.13% 89.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.21% 80.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.81% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.39% 89.50%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.54% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.35% 99.17%

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.
Pachygone dasycarpa

Cross-Links

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PubChem 44559018
NPASS NPC60295
ChEMBL CHEMBL443331
LOTUS LTS0081710
wikiData Q104919521