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Benzocamphorin B

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 71d00ea7-248a-4afd-8495-af10692724c4
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 4,5-dimethoxy-6-methyl-7-(3-methylbut-3-en-1-ynyl)-1,3-benzodioxole
SMILES (Canonical) CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=C)C
SMILES (Isomeric) CC1=C(C2=C(C(=C1OC)OC)OCO2)C#CC(=C)C
InChI InChI=1S/C15H16O4/c1-9(2)6-7-11-10(3)12(16-4)14(17-5)15-13(11)18-8-19-15/h1,8H2,2-5H3
InChI Key OJOWAFWCUHHNHF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H16O4
Molecular Weight 260.28 g/mol
Exact Mass 260.10485899 g/mol
Topological Polar Surface Area (TPSA) 36.90 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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CHEMBL1644787
SCHEMBL15499633
BDBM50334067

2D Structure

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2D Structure of Benzocamphorin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 + 0.8164 81.64%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5624 56.24%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.9385 93.85%
OATP1B3 inhibitior + 0.9587 95.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.6584 65.84%
P-glycoprotein inhibitior - 0.7624 76.24%
P-glycoprotein substrate - 0.9093 90.93%
CYP3A4 substrate - 0.5298 52.98%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.7551 75.51%
CYP3A4 inhibition + 0.9583 95.83%
CYP2C9 inhibition - 0.5466 54.66%
CYP2C19 inhibition + 0.7424 74.24%
CYP2D6 inhibition - 0.7572 75.72%
CYP1A2 inhibition + 0.7491 74.91%
CYP2C8 inhibition - 0.7892 78.92%
CYP inhibitory promiscuity + 0.9248 92.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8808 88.08%
Carcinogenicity (trinary) Non-required 0.4980 49.80%
Eye corrosion - 0.9713 97.13%
Eye irritation + 0.7550 75.50%
Skin irritation - 0.7355 73.55%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5907 59.07%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.5562 55.62%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.5931 59.31%
Acute Oral Toxicity (c) III 0.4484 44.84%
Estrogen receptor binding + 0.5557 55.57%
Androgen receptor binding - 0.6528 65.28%
Thyroid receptor binding + 0.6417 64.17%
Glucocorticoid receptor binding - 0.5245 52.45%
Aromatase binding - 0.5840 58.40%
PPAR gamma - 0.5761 57.61%
Honey bee toxicity - 0.8192 81.92%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9789 97.89%

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 92.33% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.18% 96.77%
CHEMBL2039 P27338 Monoamine oxidase B 86.91% 92.51%
CHEMBL1871 P10275 Androgen Receptor 82.21% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.50% 94.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.21% 97.47%

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 53322607
LOTUS LTS0179961
wikiData Q75065133