PlantaeDB Logo
Login Sign-up

Spiroindimicin C

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 fe842db5-178f-4fdb-81b6-d2aaa729ad2c
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name methyl (3R)-4',5-dichlorospiro[1,2-dihydroindole-3,10'-8,13-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2(7),3,5,11,14-hexaene]-12'-carboxylate
SMILES (Canonical) COC(=O)C1=C2C(=CN1)C3=C(C24CNC5=C4C=C(C=C5)Cl)NC6=C3C=C(C=C6)Cl
SMILES (Isomeric) COC(=O)C1=C2C(=CN1)C3=C([C@@]24CNC5=C4C=C(C=C5)Cl)NC6=C3C=C(C=C6)Cl
InChI InChI=1S/C22H15Cl2N3O2/c1-29-21(28)19-18-13(8-25-19)17-12-6-10(23)2-4-15(12)27-20(17)22(18)9-26-16-5-3-11(24)7-14(16)22/h2-8,25-27H,9H2,1H3/t22-/m1/s1
InChI Key CANUOBPCCLZMKM-JOCHJYFZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H15Cl2N3O2
Molecular Weight 424.30 g/mol
Exact Mass 423.0541321 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.33
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

Top
NSC787888
NSC-787888

2D Structure

Top
2D Structure of Spiroindimicin C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9834 98.34%
Caco-2 - 0.5198 51.98%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.5426 54.26%
OATP2B1 inhibitior - 0.8527 85.27%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9323 93.23%
P-glycoprotein inhibitior + 0.5878 58.78%
P-glycoprotein substrate + 0.5296 52.96%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7721 77.21%
CYP3A4 inhibition + 0.7144 71.44%
CYP2C9 inhibition + 0.5626 56.26%
CYP2C19 inhibition + 0.7339 73.39%
CYP2D6 inhibition - 0.7479 74.79%
CYP1A2 inhibition + 0.8175 81.75%
CYP2C8 inhibition + 0.7772 77.72%
CYP inhibitory promiscuity + 0.9145 91.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5701 57.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9805 98.05%
Skin irritation - 0.8064 80.64%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6463 64.63%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8626 86.26%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6875 68.75%
Acute Oral Toxicity (c) III 0.4539 45.39%
Estrogen receptor binding + 0.8438 84.38%
Androgen receptor binding + 0.7095 70.95%
Thyroid receptor binding + 0.7465 74.65%
Glucocorticoid receptor binding + 0.8139 81.39%
Aromatase binding + 0.5435 54.35%
PPAR gamma + 0.8595 85.95%
Honey bee toxicity - 0.8615 86.15%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5098 50.98%
Fish aquatic toxicity + 0.8347 83.47%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.35% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.11% 95.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.91% 93.03%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 92.29% 96.00%
CHEMBL2535 P11166 Glucose transporter 90.97% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.84% 92.88%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.56% 90.24%
CHEMBL4208 P20618 Proteasome component C5 90.19% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.91% 86.92%
CHEMBL2581 P07339 Cathepsin D 89.79% 98.95%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 89.42% 93.24%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 88.22% 97.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.32% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.94% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.07% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.88% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.12% 96.77%
CHEMBL255 P29275 Adenosine A2b receptor 84.00% 98.59%
CHEMBL222 P23975 Norepinephrine transporter 83.93% 96.06%
CHEMBL2000 P03952 Plasma kallikrein 83.80% 93.92%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.54% 90.71%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.51% 85.49%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 82.35% 94.67%
CHEMBL1293289 P25440 Bromodomain-containing protein 2 82.02% 86.19%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.45% 85.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.66% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.12% 96.90%

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.
There are no matching plants.

Cross-Links

Top
PubChem 60166299
LOTUS LTS0215179
wikiData Q77558975