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Benzocamphorin A

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 20d577a1-101c-44f6-9ba1-6fc90197f240
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 4-(6,7-dimethoxy-5-methyl-1,3-benzodioxol-4-yl)but-3-yn-2-one
SMILES (Canonical) CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=O)C
SMILES (Isomeric) CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=O)C
InChI InChI=1S/C14H14O5/c1-8(15)5-6-10-9(2)11(16-3)13(17-4)14-12(10)18-7-19-14/h7H2,1-4H3
InChI Key RZGRLJDEIJYNEU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H14O5
Molecular Weight 262.26 g/mol
Exact Mass 262.08412354 g/mol
Topological Polar Surface Area (TPSA) 54.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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SCHEMBL15499634

2D Structure

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2D Structure of Benzocamphorin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9875 98.75%
Caco-2 + 0.8389 83.89%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6435 64.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9420 94.20%
OATP1B3 inhibitior + 0.9634 96.34%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.6648 66.48%
P-glycoprotein inhibitior - 0.7926 79.26%
P-glycoprotein substrate - 0.9310 93.10%
CYP3A4 substrate - 0.5256 52.56%
CYP2C9 substrate - 0.7838 78.38%
CYP2D6 substrate - 0.7826 78.26%
CYP3A4 inhibition + 0.8544 85.44%
CYP2C9 inhibition - 0.5143 51.43%
CYP2C19 inhibition + 0.6421 64.21%
CYP2D6 inhibition - 0.7274 72.74%
CYP1A2 inhibition + 0.6066 60.66%
CYP2C8 inhibition - 0.8628 86.28%
CYP inhibitory promiscuity + 0.7750 77.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4687 46.87%
Eye corrosion - 0.9489 94.89%
Eye irritation + 0.7179 71.79%
Skin irritation - 0.7635 76.35%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5774 57.74%
Micronuclear + 0.6555 65.55%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.6210 62.10%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5178 51.78%
Acute Oral Toxicity (c) III 0.4534 45.34%
Estrogen receptor binding + 0.7898 78.98%
Androgen receptor binding - 0.6359 63.59%
Thyroid receptor binding + 0.5326 53.26%
Glucocorticoid receptor binding + 0.5412 54.12%
Aromatase binding - 0.6794 67.94%
PPAR gamma - 0.5664 56.64%
Honey bee toxicity - 0.8775 87.75%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6955 69.55%
Fish aquatic toxicity + 0.8917 89.17%

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 91.92% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.28% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.91% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.84% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 54670088
LOTUS LTS0172709
wikiData Q104197081