PlantaeDB Logo
Login Sign-up

(1S,3R,4S,9R,12Z,14S)-14-hydroxy-9-(hydroxymethyl)-3-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-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 0234a89b-917e-4578-bb2a-534f4ceb2708
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,3R,4S,9R,12Z,14S)-14-hydroxy-9-(hydroxymethyl)-3-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44O10/c1-18(10-11-23(37-6)20-8-7-9-21(33)12-20)28-19(2)24-15-31(41-28)29(3,4)17-30(5,36)25(40-31)14-27(35)38-22(16-32)13-26(34)39-24/h7-9,12,14,18-19,22-24,28,32-33,36H,10-11,13,15-17H2,1-6H3/b25-14-/t18-,19+,22-,23+,24?,28-,30+,31-/m1/s1
InChI Key YHHCTNRVZNNSHN-BXBWNAHCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H44O10
Molecular Weight 576.70 g/mol
Exact Mass 576.29344760 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,3R,4S,9R,12Z,14S)-14-hydroxy-9-(hydroxymethyl)-3-[(2R,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9782 97.82%
Caco-2 - 0.7902 79.02%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8420 84.20%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.7894 78.94%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7114 71.14%
BSEP inhibitior + 0.8296 82.96%
P-glycoprotein inhibitior + 0.7379 73.79%
P-glycoprotein substrate + 0.7443 74.43%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8734 87.34%
CYP3A4 inhibition + 0.5737 57.37%
CYP2C9 inhibition - 0.8448 84.48%
CYP2C19 inhibition - 0.8734 87.34%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.7244 72.44%
CYP2C8 inhibition + 0.6417 64.17%
CYP inhibitory promiscuity - 0.9360 93.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5692 56.92%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.7119 71.19%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4404 44.04%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6571 65.71%
Acute Oral Toxicity (c) III 0.4366 43.66%
Estrogen receptor binding + 0.7933 79.33%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding + 0.5672 56.72%
Glucocorticoid receptor binding + 0.8322 83.22%
Aromatase binding + 0.7127 71.27%
PPAR gamma + 0.7350 73.50%
Honey bee toxicity - 0.6080 60.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9793 97.93%

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 99.08% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 97.20% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.59% 86.33%
CHEMBL1907 P15144 Aminopeptidase N 95.42% 93.31%
CHEMBL236 P41143 Delta opioid receptor 93.63% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.63% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.27% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.25% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.78% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.57% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.25% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.12% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.61% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.93% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.99% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.05% 93.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.53% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.51% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 82.47% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.73% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.40% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.51% 97.14%

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 102060429
LOTUS LTS0089035
wikiData Q105348412