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Lamellicolic anhydride

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 c8a170d3-1f5c-4651-a305-c9551d2081ca
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name 2,4,12-trihydroxy-8-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1,4,7,9(13),11-pentaene-6,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H8O6/c1-4-2-5(14)9-11-8(4)6(15)3-7(16)10(11)13(18)19-12(9)17/h2-3,16-18H,1H3
InChI Key NVARQLOCVDEUPQ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C13H8O6
Molecular Weight 260.20 g/mol
Exact Mass 260.03208797 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.17
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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SCHEMBL23886889

2D Structure

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2D Structure of Lamellicolic anhydride

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9115 91.15%
Caco-2 + 0.5335 53.35%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.6218 62.18%
OATP2B1 inhibitior - 0.7115 71.15%
OATP1B1 inhibitior + 0.9308 93.08%
OATP1B3 inhibitior + 0.9741 97.41%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9580 95.80%
P-glycoprotein inhibitior - 0.9033 90.33%
P-glycoprotein substrate - 0.9570 95.70%
CYP3A4 substrate - 0.6310 63.10%
CYP2C9 substrate - 0.6157 61.57%
CYP2D6 substrate - 0.8583 85.83%
CYP3A4 inhibition + 0.5176 51.76%
CYP2C9 inhibition - 0.7194 71.94%
CYP2C19 inhibition - 0.9379 93.79%
CYP2D6 inhibition - 0.9439 94.39%
CYP1A2 inhibition - 0.6824 68.24%
CYP2C8 inhibition - 0.9224 92.24%
CYP inhibitory promiscuity - 0.8489 84.89%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5942 59.42%
Eye corrosion - 0.9797 97.97%
Eye irritation + 0.9445 94.45%
Skin irritation - 0.5418 54.18%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.5764 57.64%
Human Ether-a-go-go-Related Gene inhibition - 0.7499 74.99%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.9448 94.48%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4913 49.13%
Acute Oral Toxicity (c) III 0.8138 81.38%
Estrogen receptor binding - 0.5059 50.59%
Androgen receptor binding + 0.5442 54.42%
Thyroid receptor binding - 0.7124 71.24%
Glucocorticoid receptor binding + 0.8195 81.95%
Aromatase binding - 0.5660 56.60%
PPAR gamma + 0.6653 66.53%
Honey bee toxicity - 0.9496 94.96%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9080 90.80%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.74% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.74% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.78% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 90.69% 93.65%
CHEMBL2581 P07339 Cathepsin D 89.10% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.59% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.82% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.22% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.07% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.09% 99.15%

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 135779135
LOTUS LTS0209743
wikiData Q77279136