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Parsonsine

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 2afb6022-d9df-4906-9f45-85f5a808b1ad
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,4S,8R,9S,19R)-4,9-dihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1
InChI Key MPPSDVYCCOJJIB-QCNRXRGQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H33NO8
Molecular Weight 439.50 g/mol
Exact Mass 439.22061701 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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72213-98-0
249CZA0134
C10357
(1R,4S,8R,9S,19R)-4,9-dihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
UNII-249CZA0134
CHEBI:7937
DTXSID10222539
7H-(1,5,10)Trioxacyclotetradecino(7,8,9-gh)pyrrolizine-2,5,9(8H)-trione,3,4,11,13,15,16,16a,16b-octahydro-3,8-dihydroxy-7-methyl-3,8-bis(1-methylethyl)-, (3S,7R,8S,16aR,16bR)-
Q27107624
(3S-(3R*,7S*,8R*,16AS*,16BS*))-3,4,11,13,15,16,16A,16B-OCTAHYDRO-3,8-DIHYDROXY-7-METHYL-3,8-BIS(1-METHYLETHYL)-7H-(1,5,10)TRIOXACYCLOTETRADECINO(7,8,9-GH)PYRROLIZINE-2,5,9(8H)-TRIONE
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Parsonsine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8799 87.99%
Caco-2 + 0.4888 48.88%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6077 60.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9250 92.50%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7120 71.20%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.5765 57.65%
CYP3A4 substrate + 0.6008 60.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7132 71.32%
CYP3A4 inhibition - 0.9030 90.30%
CYP2C9 inhibition - 0.9264 92.64%
CYP2C19 inhibition - 0.9058 90.58%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.9118 91.18%
CYP2C8 inhibition - 0.8854 88.54%
CYP inhibitory promiscuity - 0.9891 98.91%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.7672 76.72%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9544 95.44%
Skin irritation - 0.7170 71.70%
Skin corrosion - 0.9075 90.75%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6238 62.38%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 1.0000 100.00%
skin sensitisation - 0.8155 81.55%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.7493 74.93%
Acute Oral Toxicity (c) II 0.5440 54.40%
Estrogen receptor binding + 0.6580 65.80%
Androgen receptor binding + 0.6165 61.65%
Thyroid receptor binding - 0.5388 53.88%
Glucocorticoid receptor binding + 0.7748 77.48%
Aromatase binding + 0.6247 62.47%
PPAR gamma - 0.5528 55.28%
Honey bee toxicity - 0.8599 85.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.6684 66.84%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.62% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.88% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.47% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.69% 98.95%
CHEMBL4072 P07858 Cathepsin B 91.28% 93.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.60% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.27% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.83% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.35% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.98% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.80% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.26% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.11% 93.04%
CHEMBL4208 P20618 Proteasome component C5 85.96% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.07% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.62% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.00% 98.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.66% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.65% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.20% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.79% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.14% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.06% 94.66%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.04% 90.24%

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.
Parsonsia alboflavescens

Cross-Links

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PubChem 15060933
LOTUS LTS0238640
wikiData Q27107624