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Palmarumycin M1

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 e5d5a1bf-ed58-4ecb-bb6c-48d365c7b1cc
Taxonomy Benzenoids > Naphthalenes
IUPAC Name (1R,4S,4aS,5S,8aS)-spiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,4,5-triol
SMILES (Canonical) C1CC(C2C(C1O)C(C=CC23OC4=CC=CC5=C4C(=CC=C5)O3)O)O
SMILES (Isomeric) C1C[C@H]([C@@H]2[C@@H]([C@H]1O)[C@H](C=CC23OC4=CC=CC5=C4C(=CC=C5)O3)O)O
InChI InChI=1S/C20H20O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-6,9-10,12-14,18-19,21-23H,7-8H2/t12-,13-,14+,18-,19+/m0/s1
InChI Key SRIQWHSUZMCUCB-ZXGKTVMQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H20O5
Molecular Weight 340.40 g/mol
Exact Mass 340.13107373 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(1R,4S,4aS,5S,8aS)-spiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,4,5-triol
(1R,4S,4aS,5S,8aS)-spiro(2,3,4,4a,5,8a-hexahydro-1H-naphthalene-8,3'-2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene)-1,4,5-triol
RefChem:169696
CHEBI:217293

2D Structure

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2D Structure of Palmarumycin M1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7506 75.06%
Caco-2 - 0.6375 63.75%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6328 63.28%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.9370 93.70%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior - 0.6288 62.88%
P-glycoprotein inhibitior - 0.7204 72.04%
P-glycoprotein substrate - 0.8817 88.17%
CYP3A4 substrate + 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6655 66.55%
CYP3A4 inhibition - 0.6243 62.43%
CYP2C9 inhibition - 0.8488 84.88%
CYP2C19 inhibition - 0.7187 71.87%
CYP2D6 inhibition - 0.8578 85.78%
CYP1A2 inhibition - 0.8087 80.87%
CYP2C8 inhibition - 0.6455 64.55%
CYP inhibitory promiscuity - 0.8823 88.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4021 40.21%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.6686 66.86%
Skin corrosion - 0.9196 91.96%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6509 65.09%
Micronuclear - 0.5841 58.41%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7686 76.86%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.6473 64.73%
Acute Oral Toxicity (c) III 0.5188 51.88%
Estrogen receptor binding + 0.7262 72.62%
Androgen receptor binding + 0.6070 60.70%
Thyroid receptor binding + 0.5506 55.06%
Glucocorticoid receptor binding + 0.5574 55.74%
Aromatase binding + 0.6487 64.87%
PPAR gamma + 0.8180 81.80%
Honey bee toxicity - 0.8911 89.11%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.6744 67.44%

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 98.69% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.16% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.68% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.09% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.55% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.29% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 82.71% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.53% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.21% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 81.47% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.68% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.38% 94.00%

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 23730551
LOTUS LTS0041828
wikiData Q77500437