PlantaeDB Logo
Login Sign-up

Alterbrassinoid C

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

Top
Internal ID 45c7fdd4-3699-40dd-a452-377742f35f34
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,9S,10R,11S,14R)-3-[[(1E,3S,4R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]methyl]-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,5-dione
SMILES (Canonical) CC1C2CCC(C2=CC3(C(C(=O)C(=C3CC1O)C(C)C)CC45C=C6C(CCC6(COC)O)C(C(CC4=C(C(=O)C5=O)C(C)C)O)C)C)(COC)O
SMILES (Isomeric) C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3([C@H](C(=O)C(=C3C[C@@H]1O)C(C)C)C[C@@]45C=C6[C@@H](CC[C@@]6(COC)O)[C@H]([C@H](CC4=C(C(=O)C5=O)C(C)C)O)C)C)(COC)O
InChI InChI=1S/C42H60O9/c1-21(2)34-27-14-32(43)23(5)25-10-12-41(48,19-50-8)29(25)16-39(27,7)31(36(34)45)18-40-17-30-26(11-13-42(30,49)20-51-9)24(6)33(44)15-28(40)35(22(3)4)37(46)38(40)47/h16-17,21-26,31-33,43-44,48-49H,10-15,18-20H2,1-9H3/b29-16+,30-17?/t23-,24-,25+,26+,31+,32+,33+,39-,40+,41+,42+/m1/s1
InChI Key RFUAQDTWJRVQLN-HTHHETAASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C42H60O9
Molecular Weight 708.90 g/mol
Exact Mass 708.42373349 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Alterbrassinoid C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.8023 80.23%
Blood Brain Barrier + 0.8388 83.88%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8424 84.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8324 83.24%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6069 60.69%
BSEP inhibitior + 0.9131 91.31%
P-glycoprotein inhibitior + 0.7596 75.96%
P-glycoprotein substrate + 0.5133 51.33%
CYP3A4 substrate + 0.6946 69.46%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8836 88.36%
CYP3A4 inhibition - 0.8054 80.54%
CYP2C9 inhibition - 0.7605 76.05%
CYP2C19 inhibition - 0.8548 85.48%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition - 0.8787 87.87%
CYP2C8 inhibition + 0.5312 53.12%
CYP inhibitory promiscuity - 0.9731 97.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6670 66.70%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.6128 61.28%
Skin corrosion - 0.9574 95.74%
Ames mutagenesis - 0.5761 57.61%
Human Ether-a-go-go-Related Gene inhibition - 0.5865 58.65%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5876 58.76%
skin sensitisation - 0.8142 81.42%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6234 62.34%
Acute Oral Toxicity (c) III 0.5053 50.53%
Estrogen receptor binding + 0.7686 76.86%
Androgen receptor binding + 0.7654 76.54%
Thyroid receptor binding + 0.5234 52.34%
Glucocorticoid receptor binding + 0.7959 79.59%
Aromatase binding + 0.6784 67.84%
PPAR gamma + 0.7081 70.81%
Honey bee toxicity - 0.7968 79.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9325 93.25%

Targets

Top

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 97.80% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.51% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.39% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.82% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.80% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.06% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.76% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.92% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.47% 96.77%
CHEMBL1902 P62942 FK506-binding protein 1A 85.95% 97.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.65% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.83% 96.90%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.52% 97.33%
CHEMBL2996 Q05655 Protein kinase C delta 83.30% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.72% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.40% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.22% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 81.11% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.04% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.53% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.35% 99.23%

Plants that contains it

Top
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

Top
PubChem 146683266
LOTUS LTS0155449
wikiData Q105235636