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Globostellatic Acid F

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 fe23232a-911b-4074-b0e5-29eeae71814f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O6/c1-18(9-8-14-27(3,4)36)10-11-20(31)19(2)25-21(32)17-23-28(5)16-13-24(33)30(7,26(34)35)22(28)12-15-29(23,25)6/h8-11,14,22-24,33,36H,12-13,15-17H2,1-7H3,(H,34,35)/b11-10+,14-8+,18-9+,25-19+/t22-,23+,24-,28+,29+,30-/m1/s1
InChI Key YNABNRDQOVXCGQ-JTYQAOCASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O6
Molecular Weight 498.60 g/mol
Exact Mass 498.29813906 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.96
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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Globostellatate F
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-((4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta(a)naphthalene-6-carboxylic acid
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
methyl (3E,3aS,5aR,7R,9aR,9bS)-7-acetyloxy-3-((3E,5E,7E)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene)-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta(a)naphthalene-6-carboxylate
methyl (3E,3aS,5aR,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5E,7E)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
RefChem:143456
877376-74-4
CHEMBL493645

2D Structure

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2D Structure of Globostellatic Acid F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9860 98.60%
Caco-2 - 0.7235 72.35%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7900 79.00%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8624 86.24%
OATP1B3 inhibitior - 0.5210 52.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6353 63.53%
BSEP inhibitior + 0.9847 98.47%
P-glycoprotein inhibitior + 0.7138 71.38%
P-glycoprotein substrate - 0.6213 62.13%
CYP3A4 substrate + 0.6973 69.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9154 91.54%
CYP3A4 inhibition - 0.8643 86.43%
CYP2C9 inhibition - 0.8589 85.89%
CYP2C19 inhibition - 0.9342 93.42%
CYP2D6 inhibition - 0.9642 96.42%
CYP1A2 inhibition - 0.9083 90.83%
CYP2C8 inhibition - 0.5936 59.36%
CYP inhibitory promiscuity - 0.9354 93.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6374 63.74%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9277 92.77%
Skin irritation + 0.6772 67.72%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.7654 76.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7910 79.10%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7198 71.98%
skin sensitisation - 0.6423 64.23%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5882 58.82%
Acute Oral Toxicity (c) I 0.7965 79.65%
Estrogen receptor binding + 0.7945 79.45%
Androgen receptor binding + 0.5938 59.38%
Thyroid receptor binding + 0.7195 71.95%
Glucocorticoid receptor binding + 0.7806 78.06%
Aromatase binding + 0.7599 75.99%
PPAR gamma + 0.6816 68.16%
Honey bee toxicity - 0.8212 82.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9963 99.63%

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
CHEMBL221 P23219 Cyclooxygenase-1 94.59% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.69% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 87.44% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.64% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.92% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.53% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.50% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.06% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.69% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.35% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 82.96% 92.97%
CHEMBL237 P41145 Kappa opioid receptor 81.94% 98.10%
CHEMBL5028 O14672 ADAM10 81.56% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.21% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 80.90% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.81% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.63% 97.25%

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 11526176
LOTUS LTS0256873
wikiData Q105350830