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Chlamyphilone

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 985f402e-444b-43eb-a49b-ab8b654f4cff
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name (7S)-7-hydroxy-3,4,7-trimethylisochromene-6,8-dione
SMILES (Canonical) CC1=C(OC=C2C1=CC(=O)C(C2=O)(C)O)C
SMILES (Isomeric) CC1=C(OC=C2C1=CC(=O)[C@](C2=O)(C)O)C
InChI InChI=1S/C12H12O4/c1-6-7(2)16-5-9-8(6)4-10(13)12(3,15)11(9)14/h4-5,15H,1-3H3/t12-/m0/s1
InChI Key QPVXXCCSELVKKM-LBPRGKRZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H12O4
Molecular Weight 220.22 g/mol
Exact Mass 220.07355886 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.02
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chlamyphilone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 + 0.6723 67.23%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.6950 69.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8695 86.95%
OATP1B3 inhibitior + 0.9783 97.83%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9017 90.17%
P-glycoprotein inhibitior - 0.9509 95.09%
P-glycoprotein substrate - 0.9393 93.93%
CYP3A4 substrate - 0.5083 50.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.6693 66.93%
CYP2C9 inhibition - 0.8983 89.83%
CYP2C19 inhibition - 0.8999 89.99%
CYP2D6 inhibition - 0.9313 93.13%
CYP1A2 inhibition - 0.7464 74.64%
CYP2C8 inhibition - 0.9393 93.93%
CYP inhibitory promiscuity - 0.7801 78.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4396 43.96%
Eye corrosion - 0.9734 97.34%
Eye irritation + 0.8162 81.62%
Skin irritation + 0.5692 56.92%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition - 0.8052 80.52%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6276 62.76%
skin sensitisation - 0.6896 68.96%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5837 58.37%
Acute Oral Toxicity (c) III 0.4760 47.60%
Estrogen receptor binding + 0.6025 60.25%
Androgen receptor binding + 0.5291 52.91%
Thyroid receptor binding - 0.6680 66.80%
Glucocorticoid receptor binding - 0.6785 67.85%
Aromatase binding - 0.6262 62.62%
PPAR gamma - 0.6605 66.05%
Honey bee toxicity - 0.9551 95.51%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8381 83.81%

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 90.19% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.67% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.54% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.32% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.80% 94.73%

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 146682682
LOTUS LTS0174198
wikiData Q105225627