PlantaeDB Logo
Login Sign-up

11a-Hydroxy-7,8-dimethoxy-13-methyl-1a,2,3a,4,9c,9d,11,11a-octahydro-5h,10h-9b,11b-(ethanoiminomethano)-1,3-dioxa-5a-azacyclopropa[4,5]cyclohepta[1,2,3-cd]fluoranthene-5,10-dione

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 2c62149a-eb19-4f50-8323-01f80d50362f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name 23-hydroxy-17,18-dimethoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15,17,19-triene-13,21-dione
SMILES (Canonical) CN1CCC23C4C5C(CC(=O)N4C6=CC(=C(C=C62)OC)OC)OCC7C(C1)(C5(CC3=O)O)O7
SMILES (Isomeric) CN1CCC23C4C5C(CC(=O)N4C6=CC(=C(C=C62)OC)OC)OCC7C(C1)(C5(CC3=O)O)O7
InChI InChI=1S/C24H28N2O7/c1-25-5-4-22-12-6-14(30-2)15(31-3)7-13(12)26-19(28)8-16-20(21(22)26)23(29,9-17(22)27)24(11-25)18(33-24)10-32-16/h6-7,16,18,20-21,29H,4-5,8-11H2,1-3H3
InChI Key JLIIYLZAZQFIFD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H28N2O7
Molecular Weight 456.50 g/mol
Exact Mass 456.18965124 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP -1.10
Atomic LogP (AlogP) 0.25
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
11a-hydroxy-7,8-dimethoxy-13-methyl-1a,2,3a,4,9c,9d,11,11a-octahydro-5h,10h-9b,11b-(ethanoiminomethano)-1,3-dioxa-5a-azacyclopropa[4,5]cyclohepta[1,2,3-cd]fluoranthene-5,10-dione
DTXSID80944635
14-Hydroxy-21,22alpha-epoxynovacine
Novacine, 21alpha,22alpha-epoxy-21,22-dihydro-14-hydroxy-

2D Structure

Top
2D Structure of 11a-Hydroxy-7,8-dimethoxy-13-methyl-1a,2,3a,4,9c,9d,11,11a-octahydro-5h,10h-9b,11b-(ethanoiminomethano)-1,3-dioxa-5a-azacyclopropa[4,5]cyclohepta[1,2,3-cd]fluoranthene-5,10-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9436 94.36%
Caco-2 + 0.6932 69.32%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4513 45.13%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.9036 90.36%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7955 79.55%
P-glycoprotein inhibitior + 0.6346 63.46%
P-glycoprotein substrate + 0.6423 64.23%
CYP3A4 substrate + 0.6889 68.89%
CYP2C9 substrate - 0.8073 80.73%
CYP2D6 substrate + 0.3814 38.14%
CYP3A4 inhibition - 0.7321 73.21%
CYP2C9 inhibition - 0.8354 83.54%
CYP2C19 inhibition - 0.8174 81.74%
CYP2D6 inhibition - 0.8360 83.60%
CYP1A2 inhibition - 0.9386 93.86%
CYP2C8 inhibition - 0.6076 60.76%
CYP inhibitory promiscuity - 0.9654 96.54%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9536 95.36%
Skin irritation - 0.7907 79.07%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6433 64.33%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5452 54.52%
skin sensitisation - 0.8668 86.68%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5673 56.73%
Acute Oral Toxicity (c) III 0.6012 60.12%
Estrogen receptor binding + 0.7172 71.72%
Androgen receptor binding + 0.7341 73.41%
Thyroid receptor binding + 0.5354 53.54%
Glucocorticoid receptor binding + 0.7736 77.36%
Aromatase binding + 0.6792 67.92%
PPAR gamma + 0.5267 52.67%
Honey bee toxicity - 0.7728 77.28%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7950 79.50%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.94% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.57% 96.09%
CHEMBL204 P00734 Thrombin 97.27% 96.01%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.81% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.52% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.08% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.47% 94.00%
CHEMBL230 P35354 Cyclooxygenase-2 92.10% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.43% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.86% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 85.93% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.83% 91.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.67% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.44% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.58% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.12% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.98% 99.23%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.44% 98.00%

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.
Strychnos icaja

Cross-Links

Top
PubChem 186067
LOTUS LTS0195272
wikiData Q82921872