PlantaeDB Logo
Login Sign-up

(9S,27S)-4,21-dimethoxy-10,26-dimethyl-2,18,35-trioxa-10,26-diazaoctacyclo[27.2.2.13,7.19,13.116,20.119,23.017,36.027,34]heptatriaconta-1(31),3,5,7(37),13(36),14,16,19(34),20,22,29,32-dodecaene

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 7bdc58c6-a12f-4b33-9f6d-cf5b586d7dd2
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (9S,27S)-4,21-dimethoxy-10,26-dimethyl-2,18,35-trioxa-10,26-diazaoctacyclo[27.2.2.13,7.19,13.116,20.119,23.017,36.027,34]heptatriaconta-1(31),3,5,7(37),13(36),14,16,19(34),20,22,29,32-dodecaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36N2O5/c1-37-15-13-23-8-12-29-34-32(23)27(37)18-22-7-11-28(39-3)30(19-22)41-25-9-5-21(6-10-25)17-26-33-24(14-16-38(26)2)20-31(40-4)35(42-29)36(33)43-34/h5-12,19-20,26-27H,13-18H2,1-4H3/t26-,27-/m0/s1
InChI Key IGGMWDYWFSLMOW-SVBPBHIXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H36N2O5
Molecular Weight 576.70 g/mol
Exact Mass 576.26242225 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 6.30
Atomic LogP (AlogP) 7.25
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

Top
SMR001397249
CHEMBL503363
BDBM79337
cid_44143978

2D Structure

Top
2D Structure of (9S,27S)-4,21-dimethoxy-10,26-dimethyl-2,18,35-trioxa-10,26-diazaoctacyclo[27.2.2.13,7.19,13.116,20.119,23.017,36.027,34]heptatriaconta-1(31),3,5,7(37),13(36),14,16,19(34),20,22,29,32-dodecaene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9255 92.55%
Caco-2 + 0.6969 69.69%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4770 47.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9430 94.30%
OATP1B3 inhibitior + 0.9513 95.13%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9681 96.81%
P-glycoprotein substrate + 0.5560 55.60%
CYP3A4 substrate + 0.6621 66.21%
CYP2C9 substrate + 0.7865 78.65%
CYP2D6 substrate + 0.7650 76.50%
CYP3A4 inhibition - 0.9306 93.06%
CYP2C9 inhibition - 0.9588 95.88%
CYP2C19 inhibition - 0.9484 94.84%
CYP2D6 inhibition - 0.9041 90.41%
CYP1A2 inhibition - 0.8842 88.42%
CYP2C8 inhibition - 0.7220 72.20%
CYP inhibitory promiscuity - 0.9523 95.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6327 63.27%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9560 95.60%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9540 95.40%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9555 95.55%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.8591 85.91%
skin sensitisation - 0.8906 89.06%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7258 72.58%
Acute Oral Toxicity (c) III 0.7644 76.44%
Estrogen receptor binding + 0.6817 68.17%
Androgen receptor binding + 0.8036 80.36%
Thyroid receptor binding + 0.6684 66.84%
Glucocorticoid receptor binding + 0.8628 86.28%
Aromatase binding - 0.4922 49.22%
PPAR gamma + 0.5993 59.93%
Honey bee toxicity - 0.6975 69.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.7665 76.65%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL6089 P61088 Ubiquitin-conjugating enzyme E2 N 15951 nM
12183 nM
 IC50
IC50
 via CMAUP
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.87% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 92.56% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 91.72% 91.00%
CHEMBL2581 P07339 Cathepsin D 89.82% 98.95%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 89.65% 90.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.59% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.23% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.18% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.63% 93.40%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.78% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.03% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.82% 85.14%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.42% 96.86%
CHEMBL4208 P20618 Proteasome component C5 85.21% 90.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.78% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.02% 90.71%
CHEMBL2535 P11166 Glucose transporter 83.99% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.84% 89.50%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.12% 95.78%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.94% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.11% 89.62%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.88% 92.38%

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.
Glycyrrhiza uralensis

Cross-Links

Top
PubChem 44143978
NPASS NPC41376
ChEMBL CHEMBL503363