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Spiciferone H

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 3e620e7e-1580-4e03-8305-e7ed0e0d34cb
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name (5R,6R,7R,8S)-8-ethyl-5,6,7-trihydroxy-2,3,8-trimethyl-6,7-dihydro-5H-chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H20O5/c1-5-14(4)12(18)11(17)10(16)8-9(15)6(2)7(3)19-13(8)14/h10-12,16-18H,5H2,1-4H3/t10-,11+,12+,14+/m1/s1
InChI Key NTJIYEZPQQHSRS-UHXUPSOCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C14H20O5
Molecular Weight 268.30 g/mol
Exact Mass 268.13107373 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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(5R,6R,7R,8S)-8-ethyl-5,6,7-trihydroxy-2,3,8-trimethyl-6,7-dihydro-5H-chromen-4-one
RefChem:184676
CHEBI:226769

2D Structure

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2D Structure of Spiciferone H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8731 87.31%
Caco-2 + 0.5879 58.79%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5556 55.56%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8991 89.91%
OATP1B3 inhibitior + 0.9618 96.18%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6531 65.31%
P-glycoprotein inhibitior - 0.8778 87.78%
P-glycoprotein substrate - 0.8934 89.34%
CYP3A4 substrate - 0.5124 51.24%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8109 81.09%
CYP3A4 inhibition - 0.6810 68.10%
CYP2C9 inhibition - 0.8037 80.37%
CYP2C19 inhibition - 0.7796 77.96%
CYP2D6 inhibition - 0.8749 87.49%
CYP1A2 inhibition + 0.7840 78.40%
CYP2C8 inhibition - 0.8852 88.52%
CYP inhibitory promiscuity - 0.6271 62.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6528 65.28%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8260 82.60%
Skin irritation - 0.6933 69.33%
Skin corrosion - 0.8646 86.46%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5836 58.36%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5539 55.39%
skin sensitisation - 0.7661 76.61%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6001 60.01%
Acute Oral Toxicity (c) III 0.5134 51.34%
Estrogen receptor binding + 0.6160 61.60%
Androgen receptor binding - 0.6153 61.53%
Thyroid receptor binding + 0.6459 64.59%
Glucocorticoid receptor binding - 0.5365 53.65%
Aromatase binding - 0.6043 60.43%
PPAR gamma - 0.4913 49.13%
Honey bee toxicity - 0.9454 94.54%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5474 54.74%
Fish aquatic toxicity + 0.9446 94.46%

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 91.44% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.42% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.34% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.98% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 84.13% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.04% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.66% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.40% 93.99%

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 139589530
LOTUS LTS0178163
wikiData Q105185474