PlantaeDB Logo
Login Sign-up

(1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

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 3727a6e6-27a0-4e81-b21d-54e6ea594fdf
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H70O16/c1-20-10-26(20)33-14-24-12-29(58-42-40(50-8)38(48-6)28(44)18-52-42)22(3)31(54-24)16-36(45)57-34(27-11-21(27)2)15-25-13-30(23(4)32(55-25)17-37(46)56-33)59-43-41(51-9)39(49-7)35(47-5)19-53-43/h20-35,38-44H,10-19H2,1-9H3/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,38+,39-,40+,41+,42-,43+/m0/s1
InChI Key VZJHKECEUCVCRQ-VHDQJLJMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H70O16
Molecular Weight 843.00 g/mol
Exact Mass 842.46638614 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.20
H-Bond Acceptor 16
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,5S,7S,9S,10S,11S,15S,17S,19S,20S)-9-[(2S,3R,4R,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-10,20-dimethyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-19-[(2R,3R,4S,5S)-3,4,5-trimethoxyoxan-2-yl]oxy-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8895 88.95%
Caco-2 - 0.8359 83.59%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7438 74.38%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.8235 82.35%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9131 91.31%
P-glycoprotein inhibitior + 0.7564 75.64%
P-glycoprotein substrate + 0.5084 50.84%
CYP3A4 substrate + 0.6551 65.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8992 89.92%
CYP3A4 inhibition - 0.7852 78.52%
CYP2C9 inhibition - 0.9242 92.42%
CYP2C19 inhibition - 0.9106 91.06%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.9358 93.58%
CYP2C8 inhibition - 0.6156 61.56%
CYP inhibitory promiscuity - 0.9820 98.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6706 67.06%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.8071 80.71%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6709 67.09%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5871 58.71%
Acute Oral Toxicity (c) III 0.4524 45.24%
Estrogen receptor binding + 0.7504 75.04%
Androgen receptor binding + 0.6112 61.12%
Thyroid receptor binding - 0.5859 58.59%
Glucocorticoid receptor binding + 0.7061 70.61%
Aromatase binding + 0.5967 59.67%
PPAR gamma + 0.6560 65.60%
Honey bee toxicity - 0.6336 63.36%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8411 84.11%

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
CHEMBL1951 P21397 Monoamine oxidase A 96.66% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.97% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.77% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.08% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 87.47% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.04% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.59% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.61% 92.94%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.41% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.44% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.51% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 81.45% 92.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.26% 92.88%

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 637006
LOTUS LTS0089545
wikiData Q105299800