PlantaeDB Logo
Login Sign-up

34,38-Dimethyl-8,10,15,22,27,29-hexaoxa-34,38-diazaundecacyclo[19.11.3.34,16.23,17.01,21.02,18.04,16.05,13.07,11.024,32.026,30]tetraconta-5,7(11),12,19,24,26(30),31,36-octaene

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 9e0e344c-9df9-419b-99fa-1a6fa0ac4deb
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 34,38-dimethyl-8,10,15,22,27,29-hexaoxa-34,38-diazaundecacyclo[19.11.3.34,16.23,17.01,21.02,18.04,16.05,13.07,11.024,32.026,30]tetraconta-5,7(11),12,19,24,26(30),31,36-octaene
SMILES (Canonical) CN1CCC23C1(C4C=CC2C5C4C=CC67C5(CN(C6)C)C8=CC9=C(C=C8CO7)OCO9)OCC1=CC2=C(C=C31)OCO2
SMILES (Isomeric) CN1CCC23C1(C4C=CC2C5C4C=CC67C5(CN(C6)C)C8=CC9=C(C=C8CO7)OCO9)OCC1=CC2=C(C=C31)OCO2
InChI InChI=1S/C34H34N2O6/c1-35-15-31-6-5-21-22-3-4-23(30(21)33(31,16-35)25-12-29-26(37-18-40-29)9-19(25)13-41-31)32-7-8-36(2)34(22,32)42-14-20-10-27-28(11-24(20)32)39-17-38-27/h3-6,9-12,21-23,30H,7-8,13-18H2,1-2H3
InChI Key ULZWCZZBOQHKQW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C34H34N2O6
Molecular Weight 566.60 g/mol
Exact Mass 566.24168681 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 34,38-Dimethyl-8,10,15,22,27,29-hexaoxa-34,38-diazaundecacyclo[19.11.3.34,16.23,17.01,21.02,18.04,16.05,13.07,11.024,32.026,30]tetraconta-5,7(11),12,19,24,26(30),31,36-octaene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9169 91.69%
Caco-2 - 0.6433 64.33%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4163 41.63%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.9081 90.81%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9952 99.52%
P-glycoprotein inhibitior + 0.9160 91.60%
P-glycoprotein substrate + 0.5334 53.34%
CYP3A4 substrate + 0.6338 63.38%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate + 0.4386 43.86%
CYP3A4 inhibition - 0.7619 76.19%
CYP2C9 inhibition - 0.8505 85.05%
CYP2C19 inhibition + 0.5229 52.29%
CYP2D6 inhibition - 0.5642 56.42%
CYP1A2 inhibition - 0.7172 71.72%
CYP2C8 inhibition - 0.7951 79.51%
CYP inhibitory promiscuity - 0.5519 55.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6073 60.73%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9516 95.16%
Skin irritation - 0.7973 79.73%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9320 93.20%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8605 86.05%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6070 60.70%
Acute Oral Toxicity (c) III 0.7049 70.49%
Estrogen receptor binding + 0.8358 83.58%
Androgen receptor binding + 0.7672 76.72%
Thyroid receptor binding + 0.6231 62.31%
Glucocorticoid receptor binding + 0.7905 79.05%
Aromatase binding + 0.6717 67.17%
PPAR gamma + 0.6483 64.83%
Honey bee toxicity - 0.7543 75.43%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9068 90.68%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.67% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.77% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.08% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.75% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.19% 96.77%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.11% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.36% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.86% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.06% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.11% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.67% 85.14%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.41% 94.42%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.72% 90.24%
CHEMBL3384 Q16512 Protein kinase N1 85.43% 80.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.14% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 84.17% 92.50%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 83.61% 81.29%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.09% 90.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.10% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.01% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.50% 94.80%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.07% 89.50%

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.
Galanthus gracilis

Cross-Links

Top
PubChem 163192467
LOTUS LTS0030323
wikiData Q105275443