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Rumbrin

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 7760e6d5-5dc5-411c-901f-7236b2951482
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name 6-[(2Z,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H20ClNO3/c1-14(18-13-19(24-3)15(2)20(23)25-18)9-7-5-4-6-8-10-17-16(21)11-12-22-17/h4-13,22H,1-3H3/b6-4+,7-5+,10-8+,14-9-
InChI Key TUFFAFAPFQNIRB-KDZWSXRISA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C20H20ClNO3
Molecular Weight 357.80 g/mol
Exact Mass 357.1131712 g/mol
Topological Polar Surface Area (TPSA) 51.30 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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150206-14-7
6-(8-(3-Chloro-1H-pyrrol-2-yl)-1-methyl-1,3,5,7-octatetraenyl)-4-methoxy-3-methyl-2H-pyran-2-one
6-[(2Z,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one
2H-pyran-2-one, 6-(8-(3-chloro-1H-pyrrol-2-yl)-1-methyl-1,3,5,7-octatetraenyl)-4-methoxy-3-methyl-, (Z,E,E,E)-
C20H20ClNO3
CHEMBL4762505
MFCD00921929
(Z,E,E,E)-6-(8-(3-chloro-1H-pyrrol-2-yl)-1-methyl-1,3,5,7-octatetraenyl)-4-methoxy-3-methyl-2H-pyran-2-one

2D Structure

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2D Structure of Rumbrin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5400 54.00%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4841 48.41%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.8676 86.76%
OATP1B3 inhibitior + 0.9529 95.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9585 95.85%
P-glycoprotein inhibitior + 0.7533 75.33%
P-glycoprotein substrate - 0.7853 78.53%
CYP3A4 substrate + 0.6352 63.52%
CYP2C9 substrate - 0.8197 81.97%
CYP2D6 substrate - 0.8541 85.41%
CYP3A4 inhibition - 0.6572 65.72%
CYP2C9 inhibition - 0.5376 53.76%
CYP2C19 inhibition + 0.7613 76.13%
CYP2D6 inhibition - 0.9061 90.61%
CYP1A2 inhibition + 0.8292 82.92%
CYP2C8 inhibition + 0.6419 64.19%
CYP inhibitory promiscuity + 0.8747 87.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7823 78.23%
Carcinogenicity (trinary) Danger 0.5406 54.06%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.8070 80.70%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9581 95.81%
Micronuclear + 0.6207 62.07%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8494 84.94%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7496 74.96%
Acute Oral Toxicity (c) III 0.4437 44.37%
Estrogen receptor binding + 0.9489 94.89%
Androgen receptor binding + 0.6017 60.17%
Thyroid receptor binding + 0.6896 68.96%
Glucocorticoid receptor binding + 0.8066 80.66%
Aromatase binding + 0.8682 86.82%
PPAR gamma + 0.7314 73.14%
Honey bee toxicity - 0.8098 80.98%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5695 56.95%
Fish aquatic toxicity + 0.9452 94.52%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.94% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.68% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.55% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.53% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.46% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.45% 94.73%
CHEMBL2039 P27338 Monoamine oxidase B 84.39% 92.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.44% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.32% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.36% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.23% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.78% 95.50%
CHEMBL3194 P02766 Transthyretin 81.21% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.73% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.17% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 9841704
LOTUS LTS0028869
wikiData Q75058865