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Globostelletin

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 bd8717e8-782d-4c43-aaab-9b1eeb5112a4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3Z,3aS,5aR,7S,9aR,9bS)-7-hydroxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O4/c1-19(10-9-15-27(3,4)34)11-12-21(31)20(2)26-22(32)18-24-29(7)17-14-25(33)28(5,6)23(29)13-16-30(24,26)8/h9-12,15,23-25,33-34H,13-14,16-18H2,1-8H3/b12-11+,15-9+,19-10+,26-20+/t23-,24-,25-,29-,30-/m0/s1
InChI Key BTJFRFDIAUJHFQ-QTLNWOSASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O4
Molecular Weight 468.70 g/mol
Exact Mass 468.32395988 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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CHEMBL491533
InChI=1/C30H44O4/c1-19(10-9-15-27(3,4)34)11-12-21(31)20(2)26-22(32)18-24-29(7)17-14-25(33)28(5,6)23(29)13-16-30(24,26)8/h9-12,15,23-25,33-34H,13-14,16-18H2,1-8H3/b12-11+,15-9+,19-10+,26-20+/t23-,24-,25-,29-,30-/m0/s

2D Structure

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2D Structure of Globostelletin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.6406 64.06%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8357 83.57%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8671 86.71%
OATP1B3 inhibitior - 0.2695 26.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6397 63.97%
BSEP inhibitior + 0.9926 99.26%
P-glycoprotein inhibitior + 0.7039 70.39%
P-glycoprotein substrate - 0.7409 74.09%
CYP3A4 substrate + 0.7026 70.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8974 89.74%
CYP3A4 inhibition - 0.8050 80.50%
CYP2C9 inhibition - 0.9042 90.42%
CYP2C19 inhibition - 0.9530 95.30%
CYP2D6 inhibition - 0.9577 95.77%
CYP1A2 inhibition - 0.9418 94.18%
CYP2C8 inhibition - 0.6678 66.78%
CYP inhibitory promiscuity - 0.8966 89.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6283 62.83%
Eye corrosion - 0.9954 99.54%
Eye irritation - 0.9353 93.53%
Skin irritation + 0.6736 67.36%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8431 84.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation + 0.4819 48.19%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6640 66.40%
Acute Oral Toxicity (c) III 0.5456 54.56%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.5727 57.27%
Thyroid receptor binding + 0.7410 74.10%
Glucocorticoid receptor binding + 0.7816 78.16%
Aromatase binding + 0.7883 78.83%
PPAR gamma + 0.7177 71.77%
Honey bee toxicity - 0.7708 77.08%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.04% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.75% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.69% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.25% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 88.04% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.24% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.89% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.67% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.89% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.95% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 82.85% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 82.54% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.36% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.88% 96.09%
CHEMBL1977 P11473 Vitamin D receptor 81.73% 99.43%
CHEMBL236 P41143 Delta opioid receptor 80.33% 99.35%

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 11705452
LOTUS LTS0048606
wikiData Q104945658