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Boletinin G

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 9e791513-06bb-4dd8-be20-d83c96ebcf17
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name (E)-4-oxo-4-[(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy]but-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H34O5/c1-19(8-5-9-20(2)11-7-13-22(4)18-25)10-6-12-21(3)16-17-29-24(28)15-14-23(26)27/h9-10,13-16,18H,5-8,11-12,17H2,1-4H3,(H,26,27)/b15-14+,19-10+,20-9+,21-16+,22-13+
InChI Key IPFUHLGHDLEPJG-KCSPCAOWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34O5
Molecular Weight 402.50 g/mol
Exact Mass 402.24062418 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.50
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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CHEMBL470261

2D Structure

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2D Structure of Boletinin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9700 97.00%
Caco-2 - 0.5692 56.92%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7732 77.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9250 92.50%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9649 96.49%
P-glycoprotein inhibitior + 0.8182 81.82%
P-glycoprotein substrate - 0.8790 87.90%
CYP3A4 substrate + 0.5245 52.45%
CYP2C9 substrate + 0.6087 60.87%
CYP2D6 substrate - 0.9051 90.51%
CYP3A4 inhibition - 0.8353 83.53%
CYP2C9 inhibition - 0.8392 83.92%
CYP2C19 inhibition - 0.9054 90.54%
CYP2D6 inhibition - 0.8984 89.84%
CYP1A2 inhibition - 0.8100 81.00%
CYP2C8 inhibition - 0.8263 82.63%
CYP inhibitory promiscuity - 0.9002 90.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6823 68.23%
Carcinogenicity (trinary) Non-required 0.7025 70.25%
Eye corrosion - 0.7925 79.25%
Eye irritation - 0.8975 89.75%
Skin irritation + 0.6391 63.91%
Skin corrosion - 0.9885 98.85%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.7102 71.02%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.9513 95.13%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.5097 50.97%
Acute Oral Toxicity (c) III 0.7035 70.35%
Estrogen receptor binding + 0.6437 64.37%
Androgen receptor binding - 0.6624 66.24%
Thyroid receptor binding + 0.5962 59.62%
Glucocorticoid receptor binding + 0.6347 63.47%
Aromatase binding + 0.6199 61.99%
PPAR gamma + 0.7051 70.51%
Honey bee toxicity - 0.8528 85.28%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9938 99.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.66% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.92% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.28% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.85% 92.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.61% 95.50%

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 11750010
LOTUS LTS0100222
wikiData Q75070224