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(14S,27R)-33-methoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-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 0a8a0dc0-6dc3-4279-94ee-adfea0c0ce78
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (14S,27R)-33-methoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H34N2O6/c1-37-12-10-22-16-30(39-2)31-18-25(22)27(37)14-21-5-8-28(38)29(15-21)42-24-6-3-20(4-7-24)13-26-33-23(9-11-36-26)17-32-34(35(33)43-31)41-19-40-32/h3-8,15-18,26-27,36,38H,9-14,19H2,1-2H3/t26-,27+/m0/s1
InChI Key ZGKKLLGULXJOPV-RRPNLBNLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H34N2O6
Molecular Weight 578.70 g/mol
Exact Mass 578.24168681 g/mol
Topological Polar Surface Area (TPSA) 81.70 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.23
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (14S,27R)-33-methoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8893 88.93%
Caco-2 + 0.5484 54.84%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.7029 70.29%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.9240 92.40%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.9517 95.17%
P-glycoprotein substrate + 0.7100 71.00%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate + 0.5615 56.15%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9117 91.17%
CYP2C19 inhibition - 0.8348 83.48%
CYP2D6 inhibition - 0.7216 72.16%
CYP1A2 inhibition - 0.7845 78.45%
CYP2C8 inhibition + 0.5799 57.99%
CYP inhibitory promiscuity - 0.8653 86.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6467 64.67%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9607 96.07%
Skin irritation - 0.7669 76.69%
Skin corrosion - 0.9416 94.16%
Ames mutagenesis + 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8292 82.92%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8628 86.28%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6517 65.17%
Acute Oral Toxicity (c) III 0.6359 63.59%
Estrogen receptor binding + 0.7569 75.69%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding + 0.5995 59.95%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.5402 54.02%
PPAR gamma + 0.6926 69.26%
Honey bee toxicity - 0.6934 69.34%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.7575 75.75%

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 99.31% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.94% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.90% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.52% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.11% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.49% 85.14%
CHEMBL2056 P21728 Dopamine D1 receptor 93.06% 91.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.74% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.42% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.32% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.04% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.04% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.89% 97.09%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.98% 90.95%
CHEMBL2535 P11166 Glucose transporter 86.82% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.71% 93.40%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.37% 92.62%
CHEMBL217 P14416 Dopamine D2 receptor 86.22% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.76% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.67% 92.94%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.22% 82.67%
CHEMBL3438 Q05513 Protein kinase C zeta 83.54% 88.48%
CHEMBL4208 P20618 Proteasome component C5 82.95% 90.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.87% 82.38%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.77% 80.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.58% 89.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.10% 86.33%

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.
Stephania cephalantha
Stephania pierrei

Cross-Links

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PubChem 102066923
LOTUS LTS0248927
wikiData Q105375274