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Spicifernin B

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 52fb9073-bfae-4f91-bcc3-5034f0e61864
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name [5-methyl-4-oxo-2-(3-oxobutan-2-yl)heptyl] formate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H22O4/c1-5-9(2)13(16)6-12(7-17-8-14)10(3)11(4)15/h8-10,12H,5-7H2,1-4H3
InChI Key IXVSTZQPZCHOCI-UHFFFAOYSA-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) 60.40 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Spicifernin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 + 0.7850 78.50%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8439 84.39%
OATP2B1 inhibitior - 0.8503 85.03%
OATP1B1 inhibitior + 0.8642 86.42%
OATP1B3 inhibitior + 0.9551 95.51%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6423 64.23%
P-glycoprotein inhibitior - 0.9129 91.29%
P-glycoprotein substrate - 0.7871 78.71%
CYP3A4 substrate - 0.5783 57.83%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition - 0.8001 80.01%
CYP2C9 inhibition - 0.8774 87.74%
CYP2C19 inhibition - 0.8977 89.77%
CYP2D6 inhibition - 0.9357 93.57%
CYP1A2 inhibition - 0.8391 83.91%
CYP2C8 inhibition - 0.9145 91.45%
CYP inhibitory promiscuity - 0.8366 83.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5723 57.23%
Carcinogenicity (trinary) Non-required 0.6221 62.21%
Eye corrosion + 0.6045 60.45%
Eye irritation - 0.8802 88.02%
Skin irritation - 0.8527 85.27%
Skin corrosion - 0.9901 99.01%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5765 57.65%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.7230 72.30%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.9333 93.33%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.6208 62.08%
Acute Oral Toxicity (c) III 0.7818 78.18%
Estrogen receptor binding - 0.7124 71.24%
Androgen receptor binding + 0.6064 60.64%
Thyroid receptor binding - 0.8134 81.34%
Glucocorticoid receptor binding - 0.6604 66.04%
Aromatase binding - 0.7836 78.36%
PPAR gamma - 0.9157 91.57%
Honey bee toxicity - 0.7741 77.41%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.8355 83.55%
Fish aquatic toxicity + 0.9467 94.67%

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
CHEMBL2581 P07339 Cathepsin D 95.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.58% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.18% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.68% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.60% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.04% 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 139590916
LOTUS LTS0260738
wikiData Q104169243