PlantaeDB Logo
Login Sign-up

(1R,14S)-20,21,25-trimethoxy-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-dodecaen-9-ol

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 1f135528-9a07-4b76-a8c5-5e681018edf1
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1R,14S)-20,21,25-trimethoxy-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-dodecaen-9-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)O)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)O)OC
InChI InChI=1S/C36H38N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m0/s1
InChI Key VMBPWANOQIHTJG-WUFINQPMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 81.60 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.52
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,14S)-20,21,25-trimethoxy-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-dodecaen-9-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7908 79.08%
Caco-2 + 0.5715 57.15%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.6772 67.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9315 93.15%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9950 99.50%
P-glycoprotein inhibitior + 0.9409 94.09%
P-glycoprotein substrate + 0.6882 68.82%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.9272 92.72%
CYP2C9 inhibition - 0.9394 93.94%
CYP2C19 inhibition - 0.9392 93.92%
CYP2D6 inhibition - 0.9464 94.64%
CYP1A2 inhibition - 0.9322 93.22%
CYP2C8 inhibition + 0.6361 63.61%
CYP inhibitory promiscuity - 0.9852 98.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9566 95.66%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8410 84.10%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7797 77.97%
Acute Oral Toxicity (c) III 0.5946 59.46%
Estrogen receptor binding + 0.8197 81.97%
Androgen receptor binding + 0.7220 72.20%
Thyroid receptor binding + 0.6783 67.83%
Glucocorticoid receptor binding + 0.8531 85.31%
Aromatase binding + 0.6210 62.10%
PPAR gamma + 0.6920 69.20%
Honey bee toxicity - 0.7218 72.18%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.6661 66.61%

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 99.30% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.55% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.83% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 93.78% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 93.38% 95.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.18% 85.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.75% 91.03%
CHEMBL2535 P11166 Glucose transporter 88.72% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.49% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.39% 89.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.32% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.34% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.84% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.22% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.54% 82.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.47% 93.40%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 84.43% 80.78%
CHEMBL4208 P20618 Proteasome component C5 84.37% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.14% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.97% 89.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.45% 94.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.30% 90.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.91% 91.79%

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.
Pycnarrhena novoguineensis

Cross-Links

Top
PubChem 102145364
LOTUS LTS0041030
wikiData Q105288885