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Citrinadin 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

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Internal ID 775f865b-e5c0-4199-ac22-7a3eb7122637
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives
IUPAC Name [(3R,3'aR,6'S,8'R,9'aR,10'aS)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-8'-yl] (2S)-3-methyl-2-(methylamino)butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50N4O6/c1-18(2)24(35-8)28(40)43-21-13-19(3)38-17-32(36-9)16-33(31(6,7)34(32,42)15-20(38)14-21)23-12-10-11-22(25(23)37-29(33)41)26(39)27-30(4,5)44-27/h10-12,18-21,24,27,35-36,42H,13-17H2,1-9H3,(H,37,41)/t19-,20+,21+,24-,27+,32+,33-,34-/m0/s1
InChI Key QADGRUZLZSCZEY-HJQJXPTNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50N4O6
Molecular Weight 610.80 g/mol
Exact Mass 610.37303533 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Citrinadin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6443 64.43%
Caco-2 - 0.7872 78.72%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4639 46.39%
OATP2B1 inhibitior - 0.7080 70.80%
OATP1B1 inhibitior + 0.8588 85.88%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7807 78.07%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.7682 76.82%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8037 80.37%
CYP3A4 inhibition - 0.8848 88.48%
CYP2C9 inhibition - 0.7693 76.93%
CYP2C19 inhibition - 0.7913 79.13%
CYP2D6 inhibition - 0.8550 85.50%
CYP1A2 inhibition - 0.8526 85.26%
CYP2C8 inhibition + 0.6553 65.53%
CYP inhibitory promiscuity - 0.9188 91.88%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5569 55.69%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5211 52.11%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8647 86.47%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6549 65.49%
Acute Oral Toxicity (c) III 0.5410 54.10%
Estrogen receptor binding + 0.7503 75.03%
Androgen receptor binding + 0.7915 79.15%
Thyroid receptor binding + 0.6364 63.64%
Glucocorticoid receptor binding + 0.7554 75.54%
Aromatase binding + 0.7362 73.62%
PPAR gamma + 0.6816 68.16%
Honey bee toxicity - 0.7294 72.94%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9553 95.53%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.96% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.52% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.52% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.41% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.27% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.64% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.60% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.25% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.56% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.08% 82.69%
CHEMBL4208 P20618 Proteasome component C5 88.05% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.87% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 87.53% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.24% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.23% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.63% 94.00%
CHEMBL2535 P11166 Glucose transporter 85.63% 98.75%
CHEMBL5028 O14672 ADAM10 84.32% 97.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.21% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.79% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.08% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.64% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.28% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.10% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.02% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.61% 93.00%

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 139583557
LOTUS LTS0172758
wikiData Q75063912