PlantaeDB Logo
Login Sign-up

(9R,27S)-16,21-dimethoxy-26-methyl-2-oxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.09,14.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19(34),20,22,29,32-dodecaene-4,20-diol

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

Top
Internal ID eb3d4e6b-8061-499e-b3f2-ad2de76d1471
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (9R,27S)-16,21-dimethoxy-26-methyl-2-oxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.09,14.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19(34),20,22,29,32-dodecaene-4,20-diol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C3)C=C7CCN6)OC)O)O)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(C3)C=C7CCN6)OC)O)O)OC
InChI InChI=1S/C36H38N2O5/c1-38-13-11-24-19-34(42-3)36(40)28-18-25-17-23-10-12-37-29(27(23)20-32(25)41-2)14-22-6-9-31(39)33(16-22)43-26-7-4-21(5-8-26)15-30(38)35(24)28/h4-9,16-17,19-20,29-30,37,39-40H,10-15,18H2,1-3H3/t29-,30+/m1/s1
InChI Key QDRZXFIVQYPSTN-IHLOFXLRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H38N2O5
Molecular Weight 578.70 g/mol
Exact Mass 578.27807232 g/mol
Topological Polar Surface Area (TPSA) 83.40 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.01
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (9R,27S)-16,21-dimethoxy-26-methyl-2-oxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.09,14.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19(34),20,22,29,32-dodecaene-4,20-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8215 82.15%
Caco-2 - 0.6230 62.30%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.6744 67.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9072 90.72%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.9373 93.73%
P-glycoprotein substrate + 0.7449 74.49%
CYP3A4 substrate + 0.7012 70.12%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.8675 86.75%
CYP2C9 inhibition - 0.9200 92.00%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.8768 87.68%
CYP1A2 inhibition - 0.9333 93.33%
CYP2C8 inhibition + 0.6117 61.17%
CYP inhibitory promiscuity - 0.9888 98.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6940 69.40%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9566 95.66%
Skin irritation - 0.7514 75.14%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9241 92.41%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8002 80.02%
Acute Oral Toxicity (c) III 0.4861 48.61%
Estrogen receptor binding + 0.8291 82.91%
Androgen receptor binding + 0.7387 73.87%
Thyroid receptor binding + 0.6506 65.06%
Glucocorticoid receptor binding + 0.7519 75.19%
Aromatase binding - 0.4880 48.80%
PPAR gamma + 0.6579 65.79%
Honey bee toxicity - 0.7114 71.14%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.7584 75.84%

Targets

Top

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 99.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.63% 85.14%
CHEMBL2056 P21728 Dopamine D1 receptor 95.49% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.06% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.61% 93.99%
CHEMBL2581 P07339 Cathepsin D 93.97% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.67% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.59% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.96% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.81% 91.03%
CHEMBL217 P14416 Dopamine D2 receptor 89.62% 95.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.19% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.64% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.13% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.01% 89.62%
CHEMBL1951 P21397 Monoamine oxidase A 86.43% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.30% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.22% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.17% 89.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.02% 95.34%
CHEMBL2535 P11166 Glucose transporter 85.74% 98.75%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.41% 90.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.32% 94.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.28% 85.00%
CHEMBL4208 P20618 Proteasome component C5 83.32% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.31% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.24% 82.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.14% 95.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.71% 99.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.70% 93.40%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 5321907
NPASS NPC121264