PlantaeDB Logo
Login Sign-up

6,20,25-Trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-tridecaen-21-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 9fc42c91-f609-487d-867b-6eab41aee2dd
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 6,20,25-trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-tridecaen-21-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,28,39H,11-16H2,1-4H3
InChI Key KZYKOFMKCIQURT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H36N2O6
Molecular Weight 592.70 g/mol
Exact Mass 592.25733687 g/mol
Topological Polar Surface Area (TPSA) 82.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.68
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6,20,25-Trimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-tridecaen-21-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7901 79.01%
Caco-2 - 0.5622 56.22%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4703 47.03%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8981 89.81%
OATP1B3 inhibitior + 0.9403 94.03%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9924 99.24%
P-glycoprotein inhibitior + 0.9486 94.86%
P-glycoprotein substrate + 0.7520 75.20%
CYP3A4 substrate + 0.7131 71.31%
CYP2C9 substrate - 0.6166 61.66%
CYP2D6 substrate + 0.4532 45.32%
CYP3A4 inhibition - 0.6487 64.87%
CYP2C9 inhibition - 0.9224 92.24%
CYP2C19 inhibition - 0.8854 88.54%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.9002 90.02%
CYP2C8 inhibition + 0.6115 61.15%
CYP inhibitory promiscuity - 0.9777 97.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6411 64.11%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9511 95.11%
Skin irritation - 0.7673 76.73%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9004 90.04%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.7841 78.41%
skin sensitisation - 0.8702 87.02%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8536 85.36%
Acute Oral Toxicity (c) III 0.7326 73.26%
Estrogen receptor binding + 0.8532 85.32%
Androgen receptor binding + 0.6762 67.62%
Thyroid receptor binding + 0.7384 73.84%
Glucocorticoid receptor binding + 0.8722 87.22%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.6950 69.50%
Honey bee toxicity - 0.7206 72.06%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.8151 81.51%

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 99.70% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 97.13% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.26% 95.89%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 93.02% 95.78%
CHEMBL2056 P21728 Dopamine D1 receptor 91.94% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 90.57% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.45% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.23% 97.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.06% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.04% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.80% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.72% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.89% 99.17%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.48% 90.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.66% 93.99%
CHEMBL5747 Q92793 CREB-binding protein 86.10% 95.12%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.78% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.28% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.15% 97.33%
CHEMBL2535 P11166 Glucose transporter 82.33% 98.75%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.96% 95.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.90% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.87% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.52% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.22% 86.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.97% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.88% 92.62%
CHEMBL4208 P20618 Proteasome component C5 80.76% 90.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.24% 99.18%

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.
Caryomene olivascens

Cross-Links

Top
PubChem 74037068
LOTUS LTS0225754
wikiData Q105148510