PlantaeDB Logo
Login Sign-up

Antrocamphin 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

Top
Internal ID c350fc15-429b-4fed-94cf-169f2de9bef9
Taxonomy Benzenoids > Phenol ethers > Anisoles
IUPAC Name 1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H18O3/c1-10(2)7-8-12-11(3)15(18-6)14(17-5)9-13(12)16-4/h9H,1H2,2-6H3
InChI Key CPPLWBNAWKMJON-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H18O3
Molecular Weight 246.30 g/mol
Exact Mass 246.125594432 g/mol
Topological Polar Surface Area (TPSA) 27.70 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

Top
antrocamphin A
CHEBI:65414
1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-yn-1-yl)benzene
CHEMBL229169
SCHEMBL10277443
Q27133858
1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene

2D Structure

Top
2D Structure of Antrocamphin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 + 0.7413 74.13%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.7038 70.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9195 91.95%
OATP1B3 inhibitior + 0.9774 97.74%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5912 59.12%
P-glycoprotein inhibitior - 0.8619 86.19%
P-glycoprotein substrate - 0.8940 89.40%
CYP3A4 substrate - 0.5538 55.38%
CYP2C9 substrate - 0.5992 59.92%
CYP2D6 substrate - 0.7117 71.17%
CYP3A4 inhibition + 0.7221 72.21%
CYP2C9 inhibition - 0.9273 92.73%
CYP2C19 inhibition - 0.5286 52.86%
CYP2D6 inhibition - 0.9507 95.07%
CYP1A2 inhibition + 0.6470 64.70%
CYP2C8 inhibition + 0.4849 48.49%
CYP inhibitory promiscuity + 0.7831 78.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7321 73.21%
Carcinogenicity (trinary) Non-required 0.5940 59.40%
Eye corrosion - 0.7855 78.55%
Eye irritation + 0.5913 59.13%
Skin irritation - 0.6037 60.37%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.6544 65.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4566 45.66%
Micronuclear - 0.6067 60.67%
Hepatotoxicity - 0.5094 50.94%
skin sensitisation - 0.5749 57.49%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.4743 47.43%
Acute Oral Toxicity (c) III 0.6838 68.38%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.5556 55.56%
Thyroid receptor binding + 0.6449 64.49%
Glucocorticoid receptor binding + 0.5469 54.69%
Aromatase binding + 0.6311 63.11%
PPAR gamma - 0.6107 61.07%
Honey bee toxicity - 0.8468 84.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9801 98.01%

Targets

Top

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
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.53% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.61% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.21% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.92% 96.09%
CHEMBL2535 P11166 Glucose transporter 83.49% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.35% 99.17%
CHEMBL1871 P10275 Androgen Receptor 81.23% 96.43%
CHEMBL4208 P20618 Proteasome component C5 81.11% 90.00%

Plants that contains it

Top
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

Top
PubChem 16737471
LOTUS LTS0114348
wikiData Q27133858