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Davallialactone

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 cc5794ad-6034-458e-86f4-0afa8863df03
Taxonomy Benzenoids > Phenols > Benzenediols > Catechols
IUPAC Name 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one
SMILES (Canonical) CC1=CC(=O)C(C(O1)C2=CC(=C(C=C2)O)O)C3=C(C=C(OC3=O)C=CC4=CC(=C(C=C4)O)O)O
SMILES (Isomeric) CC1=CC(=O)[C@@H]([C@H](O1)C2=CC(=C(C=C2)O)O)C3=C(C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)O)O
InChI InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/m1/s1
InChI Key KYFXISLAEBFZFO-NJPHHMIOSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C25H20O9
Molecular Weight 464.40 g/mol
Exact Mass 464.11073221 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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CHEMBL205945
DTXSID401045722
BDBM50498535

2D Structure

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2D Structure of Davallialactone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8998 89.98%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8418 84.18%
OATP2B1 inhibitior - 0.5642 56.42%
OATP1B1 inhibitior + 0.9055 90.55%
OATP1B3 inhibitior + 0.9762 97.62%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7850 78.50%
P-glycoprotein inhibitior + 0.6010 60.10%
P-glycoprotein substrate - 0.8193 81.93%
CYP3A4 substrate + 0.5826 58.26%
CYP2C9 substrate + 0.8135 81.35%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.9054 90.54%
CYP2C9 inhibition + 0.7267 72.67%
CYP2C19 inhibition - 0.6018 60.18%
CYP2D6 inhibition - 0.9598 95.98%
CYP1A2 inhibition - 0.8594 85.94%
CYP2C8 inhibition + 0.6528 65.28%
CYP inhibitory promiscuity - 0.6397 63.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8911 89.11%
Carcinogenicity (trinary) Non-required 0.5515 55.15%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8831 88.31%
Skin irritation - 0.6470 64.70%
Skin corrosion - 0.8771 87.71%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7353 73.53%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5766 57.66%
skin sensitisation - 0.7998 79.98%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8197 81.97%
Acute Oral Toxicity (c) III 0.4518 45.18%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.7989 79.89%
Thyroid receptor binding + 0.5858 58.58%
Glucocorticoid receptor binding + 0.8146 81.46%
Aromatase binding - 0.5989 59.89%
PPAR gamma + 0.7085 70.85%
Honey bee toxicity - 0.8345 83.45%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9880 98.80%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.40% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.07% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.26% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.11% 86.33%
CHEMBL3194 P02766 Transthyretin 89.96% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 89.92% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.08% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.92% 99.15%
CHEMBL2039 P27338 Monoamine oxidase B 86.57% 92.51%
CHEMBL2581 P07339 Cathepsin D 85.17% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.58% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.62% 96.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.51% 93.65%
CHEMBL4530 P00488 Coagulation factor XIII 80.42% 96.00%

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.
Davallia bullata

Cross-Links

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PubChem 54715402
LOTUS LTS0068248
wikiData Q105147701