PlantaeDB Logo
Login Sign-up

10-(6,7,12,19,31,33-Hexahydroxy-4,13-dimethoxy-8,18,36-trimethyl-23-oxo-22,39,40,41,42,43-hexaoxahexacyclo[33.3.1.11,5.111,15.115,19.125,29]tritetracont-37-en-21-yl)-2,10-dihydroxydeca-4,7-dienoic acid

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 1fa8b0bf-5e6b-4326-83a9-34d0862314df
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 10-(6,7,12,19,31,33-hexahydroxy-4,13-dimethoxy-8,18,36-trimethyl-23-oxo-22,39,40,41,42,43-hexaoxahexacyclo[33.3.1.11,5.111,15.115,19.125,29]tritetracont-37-en-21-yl)-2,10-dihydroxydeca-4,7-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H84O19/c1-30-18-21-50-23-20-40(64-4)48(70-50)47(60)45(58)31(2)16-17-39-46(59)43(65-5)28-51(68-39)22-19-32(3)52(63,71-51)29-42(37(55)14-9-7-6-8-10-15-38(56)49(61)62)67-44(57)27-36-13-11-12-35(66-36)25-33(53)24-34(54)26-41(30)69-50/h7-10,18,21,30-43,45-48,53-56,58-60,63H,6,11-17,19-20,22-29H2,1-5H3,(H,61,62)
InChI Key DNKJGTSXHTTZKO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H84O19
Molecular Weight 1013.20 g/mol
Exact Mass 1012.56068045 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-(6,7,12,19,31,33-Hexahydroxy-4,13-dimethoxy-8,18,36-trimethyl-23-oxo-22,39,40,41,42,43-hexaoxahexacyclo[33.3.1.11,5.111,15.115,19.125,29]tritetracont-37-en-21-yl)-2,10-dihydroxydeca-4,7-dienoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7126 71.26%
Caco-2 - 0.8721 87.21%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7118 71.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7831 78.31%
OATP1B3 inhibitior - 0.2406 24.06%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.7757 77.57%
CYP3A4 substrate + 0.7479 74.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.7727 77.27%
CYP2C9 inhibition - 0.9383 93.83%
CYP2C19 inhibition - 0.9083 90.83%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.9410 94.10%
CYP2C8 inhibition + 0.8032 80.32%
CYP inhibitory promiscuity - 0.9891 98.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7146 71.46%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.6268 62.68%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis + 0.5081 50.81%
Human Ether-a-go-go-Related Gene inhibition + 0.7464 74.64%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6051 60.51%
skin sensitisation - 0.9055 90.55%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7243 72.43%
Acute Oral Toxicity (c) III 0.3564 35.64%
Estrogen receptor binding + 0.8337 83.37%
Androgen receptor binding + 0.7311 73.11%
Thyroid receptor binding + 0.5409 54.09%
Glucocorticoid receptor binding + 0.7572 75.72%
Aromatase binding + 0.5449 54.49%
PPAR gamma + 0.7975 79.75%
Honey bee toxicity - 0.6813 68.13%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9319 93.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.02% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.20% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.97% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.63% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.49% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.17% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.39% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.46% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 91.00% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.87% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.63% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.88% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.80% 96.61%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.42% 94.80%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.34% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.65% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.65% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 85.26% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.45% 89.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.20% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.05% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.35% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.73% 94.23%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.96% 86.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.27% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.64% 99.17%

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 85118654
LOTUS LTS0014123
wikiData Q105233748