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Boletinin 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 dd31837b-ef26-451b-a79d-dc9b4cec554b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name (2E,7E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,7,10,14-tetraene-1,6,16-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H34O3/c1-17(8-5-9-18(2)12-15-21)10-6-13-20(4,23)14-7-11-19(3)16-22/h6,8,11-13,21-23H,5,7,9-10,14-16H2,1-4H3/b13-6+,17-8+,18-12+,19-11+
InChI Key QVPAFHFVRMUTMO-AOMRLLSLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O3
Molecular Weight 322.50 g/mol
Exact Mass 322.25079494 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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CHEMBL469296

2D Structure

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2D Structure of Boletinin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9662 96.62%
Caco-2 + 0.6879 68.79%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5214 52.14%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8805 88.05%
OATP1B3 inhibitior + 0.9557 95.57%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7643 76.43%
BSEP inhibitior + 0.9102 91.02%
P-glycoprotein inhibitior - 0.7352 73.52%
P-glycoprotein substrate - 0.8702 87.02%
CYP3A4 substrate + 0.5266 52.66%
CYP2C9 substrate - 0.8104 81.04%
CYP2D6 substrate - 0.7819 78.19%
CYP3A4 inhibition - 0.7235 72.35%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.8609 86.09%
CYP2D6 inhibition - 0.9079 90.79%
CYP1A2 inhibition - 0.8395 83.95%
CYP2C8 inhibition - 0.7974 79.74%
CYP inhibitory promiscuity - 0.8496 84.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6717 67.17%
Eye corrosion - 0.8953 89.53%
Eye irritation - 0.6599 65.99%
Skin irritation - 0.7215 72.15%
Skin corrosion - 0.9804 98.04%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7764 77.64%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.6924 69.24%
skin sensitisation + 0.5201 52.01%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.8889 88.89%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5827 58.27%
Estrogen receptor binding + 0.6960 69.60%
Androgen receptor binding - 0.8569 85.69%
Thyroid receptor binding + 0.8030 80.30%
Glucocorticoid receptor binding + 0.6924 69.24%
Aromatase binding + 0.6214 62.14%
PPAR gamma + 0.8128 81.28%
Honey bee toxicity - 0.8898 88.98%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7083 70.83%

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
CHEMBL3401 O75469 Pregnane X receptor 88.69% 94.73%
CHEMBL2581 P07339 Cathepsin D 87.50% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.50% 92.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.83% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 80.26% 87.45%

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 11198071
LOTUS LTS0170698
wikiData Q77380960