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boletinin 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 b4ea6e37-0351-4895-b6f9-cb0f1129771f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name (2E,10E,14E)-3,11,15-trimethyl-7-methylidenehexadeca-2,10,14-triene-1,6,16-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H34O3/c1-16(7-5-9-18(3)15-22)8-6-10-19(4)20(23)12-11-17(2)13-14-21/h8-9,13,20-23H,4-7,10-12,14-15H2,1-3H3/b16-8+,17-13+,18-9+
InChI Key QBSXZZOSIOENJV-RVIGLEPGSA-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 4.40
Atomic LogP (AlogP) 4.07
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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CHEMBL448746

2D Structure

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2D Structure of boletinin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9632 96.32%
Caco-2 + 0.5614 56.14%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5093 50.93%
OATP2B1 inhibitior - 0.8529 85.29%
OATP1B1 inhibitior + 0.9408 94.08%
OATP1B3 inhibitior + 0.9591 95.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7643 76.43%
BSEP inhibitior + 0.5910 59.10%
P-glycoprotein inhibitior - 0.7389 73.89%
P-glycoprotein substrate - 0.8247 82.47%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7295 72.95%
CYP3A4 inhibition - 0.5678 56.78%
CYP2C9 inhibition - 0.8834 88.34%
CYP2C19 inhibition - 0.8589 85.89%
CYP2D6 inhibition - 0.8915 89.15%
CYP1A2 inhibition - 0.8120 81.20%
CYP2C8 inhibition - 0.8972 89.72%
CYP inhibitory promiscuity - 0.8726 87.26%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.7262 72.62%
Eye corrosion - 0.8528 85.28%
Eye irritation - 0.6100 61.00%
Skin irritation - 0.7512 75.12%
Skin corrosion - 0.9741 97.41%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3687 36.87%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation + 0.5266 52.66%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.9444 94.44%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.5972 59.72%
Acute Oral Toxicity (c) III 0.6583 65.83%
Estrogen receptor binding - 0.6450 64.50%
Androgen receptor binding - 0.7039 70.39%
Thyroid receptor binding + 0.6133 61.33%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.4886 48.86%
PPAR gamma + 0.7178 71.78%
Honey bee toxicity - 0.8802 88.02%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8532 85.32%

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
CHEMBL2581 P07339 Cathepsin D 91.02% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.63% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.77% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.73% 92.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.03% 97.29%

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 11723673
LOTUS LTS0146363
wikiData Q77573145