PlantaeDB Logo
Login Sign-up

M-139603

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 67cdab39-1633-47cc-84d9-637cde036a39
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 3-[(2S)-1-hydroxy-2-[(1S,2S,6R)-2-[(E)-3-hydroxy-2-[(2R,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]prop-1-enyl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,19-25,27,29-30,33-34,36,38H,8-10,12,14-15,17-18H2,1-7H3/b13-11+,26-16+,32-31?/t19-,20+,21-,22+,23+,24?,25-,27-,29-,30-,33+,34-/m1/s1
InChI Key XZJAKURZQBNKKX-MZHAOLHSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C35H54O8
Molecular Weight 602.80 g/mol
Exact Mass 602.38186868 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

Top
3-[(2S)-1-hydroxy-2-[(1S,2S,6R)-2-[(E)-3-hydroxy-2-[(2R,3R,6S)-6-[(E,3S)-3-[(2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl]but-1-enyl]-3-methyloxan-2-yl]prop-1-enyl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione
3-((2S)-1-hydroxy-2-((1S,2S,6R)-2-((E)-3-hydroxy-2-((2R,3R,6S)-6-((E,3S)-3-((2R,3S,5R)-5-(1-methoxyethyl)-3-methyloxolan-2-yl)but-1-enyl)-3-methyloxan-2-yl)prop-1-enyl)-6-methylcyclohexyl)propylidene)oxolane-2,4-dione
RefChem:154847
CHEBI:198606

2D Structure

Top
2D Structure of M-139603

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7010 70.10%
Caco-2 - 0.8023 80.23%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8427 84.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8525 85.25%
OATP1B3 inhibitior + 0.9205 92.05%
MATE1 inhibitior - 0.8212 82.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8375 83.75%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate + 0.6329 63.29%
CYP3A4 substrate + 0.6895 68.95%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8954 89.54%
CYP3A4 inhibition - 0.7854 78.54%
CYP2C9 inhibition - 0.8953 89.53%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9123 91.23%
CYP1A2 inhibition - 0.7844 78.44%
CYP2C8 inhibition + 0.6056 60.56%
CYP inhibitory promiscuity - 0.8457 84.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9428 94.28%
Carcinogenicity (trinary) Non-required 0.5889 58.89%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9358 93.58%
Skin irritation - 0.6865 68.65%
Skin corrosion - 0.9518 95.18%
Ames mutagenesis + 0.5276 52.76%
Human Ether-a-go-go-Related Gene inhibition + 0.6676 66.76%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.6961 69.61%
skin sensitisation - 0.9142 91.42%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5264 52.64%
Acute Oral Toxicity (c) III 0.4741 47.41%
Estrogen receptor binding + 0.7302 73.02%
Androgen receptor binding + 0.6720 67.20%
Thyroid receptor binding - 0.6007 60.07%
Glucocorticoid receptor binding + 0.7423 74.23%
Aromatase binding + 0.5812 58.12%
PPAR gamma + 0.5991 59.91%
Honey bee toxicity - 0.7165 71.65%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8347 83.47%

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
CHEMBL2581 P07339 Cathepsin D 97.77% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.84% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.94% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.17% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.38% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.77% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.70% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.26% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.36% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.41% 93.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.30% 83.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.26% 92.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.23% 92.88%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.97% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.00% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.83% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.61% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.14% 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 139583430
LOTUS LTS0109288
wikiData Q75062416