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Coniosclerodin

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 1ebb16d1-77ab-4769-b4b5-fe98bd8c893b
Taxonomy Benzenoids > Naphthalenes
IUPAC Name 2,4-dihydroxy-8-methyl-10-(3-methylbut-2-enoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),10-pentaene-6,12-dione
SMILES (Canonical) CC1=CC(=O)C2=C(OC(=C3C2=C1C(=CC3=O)OCC=C(C)C)O)O
SMILES (Isomeric) CC1=CC(=O)C2=C(OC(=C3C2=C1C(=CC3=O)OCC=C(C)C)O)O
InChI InChI=1S/C18H16O6/c1-8(2)4-5-23-12-7-11(20)15-16-13(12)9(3)6-10(19)14(16)17(21)24-18(15)22/h4,6-7,21-22H,5H2,1-3H3
InChI Key YIWMIFMRTGJLEY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H16O6
Molecular Weight 328.30 g/mol
Exact Mass 328.09468823 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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CHEMBL4569346
CHEBI:213520
2,4-dihydroxy-8-methyl-10-(3-methylbut-2-enoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),10-pentaene-6,12-dione

2D Structure

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2D Structure of Coniosclerodin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9656 96.56%
Caco-2 + 0.6244 62.44%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.7618 76.18%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.9294 92.94%
OATP1B3 inhibitior + 0.8402 84.02%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5974 59.74%
P-glycoprotein inhibitior - 0.6295 62.95%
P-glycoprotein substrate - 0.8950 89.50%
CYP3A4 substrate - 0.5131 51.31%
CYP2C9 substrate - 0.6279 62.79%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition - 0.7348 73.48%
CYP2C9 inhibition + 0.6186 61.86%
CYP2C19 inhibition + 0.6588 65.88%
CYP2D6 inhibition - 0.7208 72.08%
CYP1A2 inhibition + 0.6930 69.30%
CYP2C8 inhibition - 0.7540 75.40%
CYP inhibitory promiscuity + 0.7106 71.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6390 63.90%
Eye corrosion - 0.9870 98.70%
Eye irritation + 0.7704 77.04%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5664 56.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6606 66.06%
Micronuclear - 0.5226 52.26%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.7770 77.70%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5897 58.97%
Acute Oral Toxicity (c) III 0.7133 71.33%
Estrogen receptor binding + 0.8845 88.45%
Androgen receptor binding + 0.6457 64.57%
Thyroid receptor binding - 0.4946 49.46%
Glucocorticoid receptor binding + 0.9143 91.43%
Aromatase binding + 0.8193 81.93%
PPAR gamma + 0.8997 89.97%
Honey bee toxicity - 0.8758 87.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.9930 99.30%

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 96.59% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 95.22% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.66% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.12% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.12% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.66% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.19% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.43% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.18% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.51% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.08% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.71% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.57% 97.21%
CHEMBL4208 P20618 Proteasome component C5 81.61% 90.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.30% 93.65%

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 135779140
LOTUS LTS0147844
wikiData Q77495733