PlantaeDB Logo
Login Sign-up

(14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-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

Top
Internal ID 455b88dd-0ee6-4d36-99f0-0bc8a18e0801
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC
InChI InChI=1S/C37H40N2O7/c1-39-15-13-23-19-30(42-3)32-20-26(23)28(39)17-21-6-9-24(10-7-21)45-31-18-22(8-11-29(31)41-2)16-27-33-25(12-14-38-27)34(40)36(43-4)37(44-5)35(33)46-32/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28?/m0/s1
InChI Key QUNLCUCOOQVXQM-MBMZGMDYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H40N2O7
Molecular Weight 624.70 g/mol
Exact Mass 624.28355162 g/mol
Topological Polar Surface Area (TPSA) 90.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8504 85.04%
Caco-2 + 0.5303 53.03%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.6612 66.12%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9129 91.29%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9974 99.74%
P-glycoprotein inhibitior + 0.9258 92.58%
P-glycoprotein substrate + 0.7449 74.49%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate + 0.7102 71.02%
CYP3A4 inhibition - 0.8953 89.53%
CYP2C9 inhibition - 0.9156 91.56%
CYP2C19 inhibition - 0.9346 93.46%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.9380 93.80%
CYP2C8 inhibition + 0.6782 67.82%
CYP inhibitory promiscuity - 0.9908 99.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6684 66.84%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9477 94.77%
Skin irritation - 0.7561 75.61%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.7363 73.63%
Human Ether-a-go-go-Related Gene inhibition + 0.9093 90.93%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8645 86.45%
Acute Oral Toxicity (c) III 0.5501 55.01%
Estrogen receptor binding + 0.8325 83.25%
Androgen receptor binding + 0.7094 70.94%
Thyroid receptor binding + 0.6915 69.15%
Glucocorticoid receptor binding + 0.8505 85.05%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.6686 66.86%
Honey bee toxicity - 0.7263 72.63%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.6971 69.71%

Targets

Top

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 99.06% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 95.94% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.84% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.26% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 93.26% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.49% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.20% 98.95%
CHEMBL2535 P11166 Glucose transporter 89.24% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.74% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.70% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.17% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.01% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.20% 95.56%
CHEMBL4208 P20618 Proteasome component C5 86.83% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.84% 89.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.68% 82.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.93% 85.14%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.88% 90.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.66% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.02% 95.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.50% 89.50%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.38% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.39% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 81.25% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.21% 97.09%

Plants that contains it

Top
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.
Epimedium brevicornu
Thalictrum podocarpum

Cross-Links

Top
PubChem 5316597
NPASS NPC65401