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(9S,27R)-4,15,16,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19,21,23(34),29,32-dodecaen-14-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 a6d54dcc-5bbf-4997-837a-19877bf464c9
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (9S,27R)-4,15,16,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19,21,23(34),29,32-dodecaen-14-ol
SMILES (Canonical) CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7OC3=CC(=C2)OC)OC)OC)O)OC
SMILES (Isomeric) CN1CCC2=C3[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7OC3=CC(=C2)OC)OC)OC)O)OC
InChI InChI=1S/C38H42N2O7/c1-39-15-13-24-20-26(42-3)21-32-33(24)28(39)17-22-7-10-25(11-8-22)46-31-19-23(9-12-30(31)43-4)18-29-34-27(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-32/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29+/m1/s1
InChI Key OEVSFNPOCWGVIK-WDYNHAJCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O7
Molecular Weight 638.70 g/mol
Exact Mass 638.29920168 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.87
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9S,27R)-4,15,16,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19,21,23(34),29,32-dodecaen-14-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8149 81.49%
Caco-2 + 0.5464 54.64%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4519 45.19%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.9122 91.22%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9959 99.59%
P-glycoprotein inhibitior + 0.9277 92.77%
P-glycoprotein substrate + 0.5889 58.89%
CYP3A4 substrate + 0.6807 68.07%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8446 84.46%
CYP2C9 inhibition - 0.9107 91.07%
CYP2C19 inhibition - 0.9172 91.72%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.8784 87.84%
CYP2C8 inhibition + 0.6047 60.47%
CYP inhibitory promiscuity - 0.9779 97.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6539 65.39%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9385 93.85%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis + 0.6863 68.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8911 89.11%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9093 90.93%
Acute Oral Toxicity (c) III 0.6628 66.28%
Estrogen receptor binding + 0.7192 71.92%
Androgen receptor binding + 0.7496 74.96%
Thyroid receptor binding + 0.6491 64.91%
Glucocorticoid receptor binding + 0.8005 80.05%
Aromatase binding + 0.5874 58.74%
PPAR gamma + 0.5591 55.91%
Honey bee toxicity - 0.7642 76.42%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.8375 83.75%

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 98.94% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 96.37% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.29% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.98% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.20% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.13% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.53% 94.00%
CHEMBL4208 P20618 Proteasome component C5 89.39% 90.00%
CHEMBL217 P14416 Dopamine D2 receptor 88.54% 95.62%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.88% 86.33%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 87.65% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.48% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.43% 91.03%
CHEMBL2535 P11166 Glucose transporter 86.06% 98.75%
CHEMBL5747 Q92793 CREB-binding protein 84.37% 95.12%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.00% 82.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.91% 95.89%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.84% 90.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.73% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.41% 99.18%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.76% 95.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.96% 94.45%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.73% 92.38%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.63% 95.53%

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.
Thalictrum fendleri

Cross-Links

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PubChem 162909659
LOTUS LTS0149370
wikiData Q104389742