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(21R)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-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 7d92feea-d69d-4572-8af8-9add442bcf23
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (21R)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaene
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC(=CC=C4)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=CC=C4)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)OC)OC
InChI InChI=1S/C36H36N2O5/c1-38-15-13-25-20-33(40-3)35(41-4)36-34(25)30(38)18-23-6-5-7-27(16-23)42-26-10-8-22(9-11-26)17-29-28-21-31(39-2)32(43-36)19-24(28)12-14-37-29/h5-11,16,19-21,30H,12-15,17-18H2,1-4H3/t30-/m1/s1
InChI Key AHOMFGXCQWFXTC-SSEXGKCCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H36N2O5
Molecular Weight 576.70 g/mol
Exact Mass 576.26242225 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.97
H-Bond Acceptor 7
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 (21R)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8743 87.43%
Caco-2 + 0.5510 55.10%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4750 47.50%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.9071 90.71%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9774 97.74%
P-glycoprotein substrate + 0.7083 70.83%
CYP3A4 substrate + 0.7222 72.22%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate + 0.4842 48.42%
CYP3A4 inhibition - 0.6462 64.62%
CYP2C9 inhibition - 0.9234 92.34%
CYP2C19 inhibition - 0.8933 89.33%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.8980 89.80%
CYP2C8 inhibition + 0.6278 62.78%
CYP inhibitory promiscuity - 0.9644 96.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6230 62.30%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9599 95.99%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9647 96.47%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.7841 78.41%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.8367 83.67%
Acute Oral Toxicity (c) III 0.7252 72.52%
Estrogen receptor binding + 0.7721 77.21%
Androgen receptor binding + 0.7044 70.44%
Thyroid receptor binding + 0.7395 73.95%
Glucocorticoid receptor binding + 0.8694 86.94%
Aromatase binding + 0.6016 60.16%
PPAR gamma + 0.6563 65.63%
Honey bee toxicity - 0.7521 75.21%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.8561 85.61%

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 99.58% 96.09%
CHEMBL240 Q12809 HERG 96.70% 89.76%
CHEMBL4302 P08183 P-glycoprotein 1 95.05% 92.98%
CHEMBL2581 P07339 Cathepsin D 93.90% 98.95%
CHEMBL5747 Q92793 CREB-binding protein 93.14% 95.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.84% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.67% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.29% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 92.23% 91.49%
CHEMBL2056 P21728 Dopamine D1 receptor 92.22% 91.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.23% 99.18%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.40% 96.77%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.37% 95.78%
CHEMBL2535 P11166 Glucose transporter 90.14% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.20% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.05% 86.33%
CHEMBL217 P14416 Dopamine D2 receptor 88.15% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.12% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.60% 99.17%
CHEMBL261 P00915 Carbonic anhydrase I 86.01% 96.76%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.50% 90.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.09% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.86% 93.99%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.45% 91.43%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.24% 94.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.60% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.91% 95.89%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.27% 100.00%

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 minus

Cross-Links

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PubChem 163069993
LOTUS LTS0080279
wikiData Q104912369