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Minabeolide 4

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 0bae114b-aa3f-4921-aa2c-9f8e1dde061b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (3S,6R)-6-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
SMILES (Canonical) CC1CCC(OC1=O)C(C)C2CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)C
SMILES (Isomeric) C[C@H]1CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C
InChI InChI=1S/C27H38O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h11,13,15-17,20-24H,5-10,12,14H2,1-4H3/t16-,17-,20-,21+,22-,23-,24+,26-,27+/m0/s1
InChI Key OIROZVSBVQAEPT-HDSKOFFVSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C27H38O3
Molecular Weight 410.60 g/mol
Exact Mass 410.28209507 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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CHEBI:67568
CHEMBL1782228
Q27136032
(22R,25S)-22,26-epoxycholesta-1,4-diene-3,26-dione
(3S,6R)-6-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one

2D Structure

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2D Structure of Minabeolide 4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7150 71.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9796 97.96%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.9376 93.76%
P-glycoprotein inhibitior + 0.8146 81.46%
P-glycoprotein substrate - 0.6524 65.24%
CYP3A4 substrate + 0.7487 74.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9097 90.97%
CYP3A4 inhibition - 0.7849 78.49%
CYP2C9 inhibition - 0.9316 93.16%
CYP2C19 inhibition - 0.8536 85.36%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.6970 69.70%
CYP2C8 inhibition - 0.5895 58.95%
CYP inhibitory promiscuity - 0.9057 90.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5723 57.23%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9738 97.38%
Skin irritation + 0.6059 60.59%
Skin corrosion - 0.9038 90.38%
Ames mutagenesis - 0.7828 78.28%
Human Ether-a-go-go-Related Gene inhibition - 0.3630 36.30%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5645 56.45%
skin sensitisation - 0.6286 62.86%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8637 86.37%
Acute Oral Toxicity (c) III 0.7083 70.83%
Estrogen receptor binding + 0.8518 85.18%
Androgen receptor binding + 0.8711 87.11%
Thyroid receptor binding + 0.6563 65.63%
Glucocorticoid receptor binding + 0.8772 87.72%
Aromatase binding + 0.5848 58.48%
PPAR gamma + 0.6645 66.45%
Honey bee toxicity - 0.7680 76.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9908 99.08%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.42% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.10% 100.00%
CHEMBL1871 P10275 Androgen Receptor 94.53% 96.43%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.63% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.11% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 91.48% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.15% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 89.84% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.84% 93.40%
CHEMBL4072 P07858 Cathepsin B 85.75% 93.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.70% 89.00%
CHEMBL2581 P07339 Cathepsin D 85.56% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.30% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.25% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.25% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.44% 93.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.06% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.43% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.18% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.82% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.73% 95.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.43% 94.78%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.43% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.21% 94.50%

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 21628409
LOTUS LTS0245710
wikiData Q27136032