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Disseminin A

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 21b71925-3040-40b1-b042-9e9c31f6c552
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (2S,3R)-1-[(3R,3aR,4S,5S,6aR)-4,5-dimethyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]-3-hydroxy-2-methylbutan-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H22O4/c1-6(8(3)14)12(15)10-5-16-13-11(10)7(2)9(4)17-13/h6-11,13-14H,5H2,1-4H3/t6-,7+,8+,9-,10-,11+,13+/m0/s1
InChI Key UXJIQWCHCFRCDF-FJIPNFSISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H22O4
Molecular Weight 242.31 g/mol
Exact Mass 242.15180918 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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CHEMBL3814402

2D Structure

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2D Structure of Disseminin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9743 97.43%
Caco-2 + 0.6748 67.48%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5781 57.81%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.9103 91.03%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8947 89.47%
P-glycoprotein inhibitior - 0.8968 89.68%
P-glycoprotein substrate - 0.8078 80.78%
CYP3A4 substrate - 0.5348 53.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8104 81.04%
CYP3A4 inhibition - 0.9044 90.44%
CYP2C9 inhibition - 0.8956 89.56%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9683 96.83%
CYP1A2 inhibition - 0.6212 62.12%
CYP2C8 inhibition - 0.9464 94.64%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5687 56.87%
Eye corrosion - 0.8957 89.57%
Eye irritation - 0.8681 86.81%
Skin irritation - 0.7181 71.81%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6935 69.35%
Micronuclear - 0.6641 66.41%
Hepatotoxicity + 0.5180 51.80%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7265 72.65%
Acute Oral Toxicity (c) III 0.4543 45.43%
Estrogen receptor binding + 0.5459 54.59%
Androgen receptor binding - 0.5451 54.51%
Thyroid receptor binding + 0.5947 59.47%
Glucocorticoid receptor binding - 0.7128 71.28%
Aromatase binding - 0.8452 84.52%
PPAR gamma - 0.7380 73.80%
Honey bee toxicity - 0.8513 85.13%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.71% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.10% 90.71%
CHEMBL2581 P07339 Cathepsin D 87.68% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.38% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.08% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.26% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.24% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.93% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.09% 97.09%
CHEMBL4208 P20618 Proteasome component C5 81.31% 90.00%

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 127052431
LOTUS LTS0184692
wikiData Q105280852