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Platensimycin

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 39b1be89-0ffb-4f90-989c-bb60947158b3
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
SMILES (Canonical) CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2
SMILES (Isomeric) C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2
InChI InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
InChI Key CSOMAHTTWTVBFL-OFBLZTNGSA-N
Popularity 236 references in papers

Physical and Chemical Properties

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Molecular Formula C24H27NO7
Molecular Weight 441.50 g/mol
Exact Mass 441.17875220 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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835876-32-9
(-)-Platensimycin
UNII-Q3DQ78KOFY
Q3DQ78KOFY
CHEBI:68236
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
Benzoic acid, 3-((3-((1S,3S,4S,5aS,9S,9aR)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-yl)-1-oxopropyl)amino)-2,4-dihydroxy-
PMN
3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid
PLATENSIMYCIN [MI]
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Platensimycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9105 91.05%
Caco-2 - 0.7615 76.15%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6014 60.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8418 84.18%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior - 0.4677 46.77%
P-glycoprotein inhibitior - 0.4920 49.20%
P-glycoprotein substrate + 0.6128 61.28%
CYP3A4 substrate + 0.6454 64.54%
CYP2C9 substrate - 0.8039 80.39%
CYP2D6 substrate - 0.8816 88.16%
CYP3A4 inhibition - 0.9134 91.34%
CYP2C9 inhibition - 0.8217 82.17%
CYP2C19 inhibition - 0.8044 80.44%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.8309 83.09%
CYP2C8 inhibition + 0.6175 61.75%
CYP inhibitory promiscuity - 0.7716 77.16%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5802 58.02%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9651 96.51%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5179 51.79%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5283 52.83%
skin sensitisation - 0.8345 83.45%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7767 77.67%
Acute Oral Toxicity (c) III 0.5584 55.84%
Estrogen receptor binding + 0.7994 79.94%
Androgen receptor binding + 0.7072 70.72%
Thyroid receptor binding + 0.6597 65.97%
Glucocorticoid receptor binding + 0.7947 79.47%
Aromatase binding + 0.7563 75.63%
PPAR gamma + 0.5785 57.85%
Honey bee toxicity - 0.8527 85.27%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.9898 98.98%

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 99.23% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.01% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.76% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.59% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.56% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.22% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 85.97% 91.19%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.60% 91.38%
CHEMBL2581 P07339 Cathepsin D 85.28% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.60% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.20% 89.00%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.63% 89.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.54% 99.17%

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 6857724
LOTUS LTS0250656
wikiData Q423275