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Curindolizine

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

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Internal ID 21ec1b28-f2a0-4283-8490-6187a429ec92
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name (1S)-1-[(1R,2S,10R,12R,13R)-16-[(5R,6R)-3,5-dimethyl-5,6-dihydroindolizin-6-yl]-4,13,15-trimethyl-11-oxa-3,14-diazapentacyclo[8.8.0.02,12.03,7.014,18]octadeca-4,6,8,15,17-pentaen-10-yl]ethanol
SMILES (Canonical) CC1C(C=CC2=CC=C(N12)C)C3=C(N4C(C5C6C(C4=C3)C(O5)(C=CC7=CC=C(N67)C)C(C)O)C)C
SMILES (Isomeric) C[C@@H]1[C@H](C=CC2=CC=C(N12)C)C3=C(N4[C@@H]([C@@H]5[C@@H]6[C@H](C4=C3)[C@](O5)(C=CC7=CC=C(N67)C)[C@H](C)O)C)C
InChI InChI=1S/C30H35N3O2/c1-16-7-9-22-11-12-24(18(3)31(16)22)25-15-26-27-28-29(20(5)33(26)19(25)4)35-30(27,21(6)34)14-13-23-10-8-17(2)32(23)28/h7-15,18,20-21,24,27-29,34H,1-6H3/t18-,20-,21+,24+,27+,28+,29-,30+/m1/s1
InChI Key HZWGVFQTKPIVCQ-WKGBWSPFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H35N3O2
Molecular Weight 469.60 g/mol
Exact Mass 469.27292737 g/mol
Topological Polar Surface Area (TPSA) 44.20 Ų
XlogP 3.60
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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HY-N10297
CS-0373691

2D Structure

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2D Structure of Curindolizine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9692 96.92%
Caco-2 - 0.6296 62.96%
Blood Brain Barrier + 0.8379 83.79%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5230 52.30%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8776 87.76%
OATP1B3 inhibitior + 0.9432 94.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8940 89.40%
P-glycoprotein inhibitior + 0.7304 73.04%
P-glycoprotein substrate + 0.5638 56.38%
CYP3A4 substrate + 0.6208 62.08%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.7767 77.67%
CYP3A4 inhibition - 0.5058 50.58%
CYP2C9 inhibition + 0.6497 64.97%
CYP2C19 inhibition + 0.7811 78.11%
CYP2D6 inhibition - 0.6543 65.43%
CYP1A2 inhibition + 0.6018 60.18%
CYP2C8 inhibition + 0.4735 47.35%
CYP inhibitory promiscuity + 0.9301 93.01%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4432 44.32%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8895 88.95%
Skin irritation - 0.7650 76.50%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8314 83.14%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6097 60.97%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9240 92.40%
Acute Oral Toxicity (c) III 0.5816 58.16%
Estrogen receptor binding + 0.8677 86.77%
Androgen receptor binding + 0.7283 72.83%
Thyroid receptor binding + 0.7832 78.32%
Glucocorticoid receptor binding + 0.8146 81.46%
Aromatase binding + 0.7167 71.67%
PPAR gamma + 0.7803 78.03%
Honey bee toxicity - 0.8081 80.81%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.6720 67.20%

Targets

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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 98.09% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.40% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.97% 97.25%
CHEMBL2581 P07339 Cathepsin D 89.28% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.14% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.92% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.64% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.69% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 84.48% 94.73%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.20% 86.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.54% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.29% 93.56%
CHEMBL4072 P07858 Cathepsin B 80.27% 93.67%

Plants that contains it

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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

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PubChem 139048451
LOTUS LTS0223544
wikiData Q105035910