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(14R)-9,20,25-trimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-1(30),3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-tridecaene

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 b940a4f6-dbbc-4c29-bc36-599f4d3fea91
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (14R)-9,20,25-trimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-1(30),3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-tridecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H34N2O6/c1-38-14-12-23-19-30(41-4)34-36-32(23)26(38)16-21-7-10-27(39-2)28(17-21)42-24-8-5-20(6-9-24)15-25-31-22(11-13-37-25)18-29(40-3)33(44-36)35(31)43-34/h5-10,17-19,26H,11-16H2,1-4H3/t26-/m1/s1
InChI Key NFJBFDIGRHLZNO-AREMUKBSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H34N2O6
Molecular Weight 590.70 g/mol
Exact Mass 590.24168681 g/mol
Topological Polar Surface Area (TPSA) 71.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (14R)-9,20,25-trimethoxy-15-methyl-7,23,33-trioxa-15,30-diazaoctacyclo[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]heptatriaconta-1(30),3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-tridecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8931 89.31%
Caco-2 + 0.5480 54.80%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4880 48.80%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.9171 91.71%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9945 99.45%
P-glycoprotein inhibitior + 0.9643 96.43%
P-glycoprotein substrate + 0.6928 69.28%
CYP3A4 substrate + 0.7008 70.08%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate + 0.4842 48.42%
CYP3A4 inhibition - 0.8365 83.65%
CYP2C9 inhibition - 0.9307 93.07%
CYP2C19 inhibition - 0.9207 92.07%
CYP2D6 inhibition - 0.8604 86.04%
CYP1A2 inhibition - 0.8754 87.54%
CYP2C8 inhibition + 0.4627 46.27%
CYP inhibitory promiscuity - 0.9666 96.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6377 63.77%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9593 95.93%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9482 94.82%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.8449 84.49%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6602 66.02%
Acute Oral Toxicity (c) III 0.7349 73.49%
Estrogen receptor binding + 0.7953 79.53%
Androgen receptor binding + 0.7083 70.83%
Thyroid receptor binding + 0.7322 73.22%
Glucocorticoid receptor binding + 0.8679 86.79%
Aromatase binding + 0.6143 61.43%
PPAR gamma + 0.6504 65.04%
Honey bee toxicity - 0.7450 74.50%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.7894 78.94%

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 99.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.66% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.16% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.81% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.05% 85.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.81% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.06% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 87.31% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.06% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.02% 95.89%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 85.40% 90.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.37% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.26% 96.77%
CHEMBL217 P14416 Dopamine D2 receptor 84.83% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.68% 93.40%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.07% 99.17%
CHEMBL2535 P11166 Glucose transporter 82.89% 98.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.84% 97.53%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.27% 99.18%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.81% 100.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.75% 86.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.33% 97.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.80% 94.45%

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.
Nephroia orbiculata

Cross-Links

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PubChem 154496994
LOTUS LTS0177782
wikiData Q105178502