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9,20,25-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-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

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Internal ID ac6a0b26-51ae-4705-adbe-1afdedd8d837
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 9,20,25-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-21-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC
InChI InChI=1S/C36H38N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3
InChI Key VPIWCSVVIJIYRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

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There are no found synonyms.

2D Structure

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2D Structure of 9,20,25-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-21-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7908 79.08%
Caco-2 + 0.5420 54.20%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.6772 67.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9149 91.49%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.9303 93.03%
P-glycoprotein substrate + 0.7574 75.74%
CYP3A4 substrate + 0.6870 68.70%
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 + 0.6235 62.35%
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 - 0.9523 95.23%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8610 86.10%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.8791 87.91%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8607 86.07%
Acute Oral Toxicity (c) III 0.5946 59.46%
Estrogen receptor binding + 0.8111 81.11%
Androgen receptor binding + 0.7079 70.79%
Thyroid receptor binding + 0.7075 70.75%
Glucocorticoid receptor binding + 0.8743 87.43%
Aromatase binding + 0.6373 63.73%
PPAR gamma + 0.6734 67.34%
Honey bee toxicity - 0.7228 72.28%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.6661 66.61%

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 99.43% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.79% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.42% 94.45%
CHEMBL2056 P21728 Dopamine D1 receptor 94.18% 91.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.12% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 92.48% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.57% 95.89%
CHEMBL2581 P07339 Cathepsin D 91.41% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.76% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.27% 89.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.40% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.08% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.07% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.45% 89.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.34% 90.95%
CHEMBL2535 P11166 Glucose transporter 84.65% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.24% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.14% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.01% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.20% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.20% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.04% 90.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.99% 82.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.49% 95.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.29% 90.71%

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.
Caryomene olivascens

Cross-Links

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PubChem 13890732
LOTUS LTS0265074
wikiData Q105290812