PlantaeDB Logo
Login Sign-up

[3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-3-yl]-1-methoxypentyl]phenyl] acetate

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 ea09abd6-ca64-4069-94f2-397b28bfbf03
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-3-yl]-1-methoxypentyl]phenyl] acetate
SMILES (Canonical) CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)OC(=O)C)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C
SMILES (Isomeric) C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@H](C4=CC(=CC=C4)OC(=O)C)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@H](C)O)(C)C
InChI InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(14-24)41-23(5)36)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(22(4)35)15-29(37)43-28/h9-11,14,19-22,26-28,31,35,39H,12-13,15-18H2,1-8H3/t19-,20+,21-,22-,26+,27+,28-,31+,33-,34-/m0/s1
InChI Key CRVILYQKRGJBSA-NWCXFNLFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H50O11
Molecular Weight 634.80 g/mol
Exact Mass 634.33531241 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3-[(1R,4S)-4-[(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1S)-1-hydroxyethyl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-3-yl]-1-methoxypentyl]phenyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9341 93.41%
Caco-2 - 0.8315 83.15%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7727 77.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior - 0.3456 34.56%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9088 90.88%
P-glycoprotein inhibitior + 0.7861 78.61%
P-glycoprotein substrate + 0.7271 72.71%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8680 86.80%
CYP3A4 inhibition - 0.6717 67.17%
CYP2C9 inhibition - 0.8949 89.49%
CYP2C19 inhibition - 0.8792 87.92%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.7378 73.78%
CYP2C8 inhibition + 0.5764 57.64%
CYP inhibitory promiscuity - 0.9651 96.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6529 65.29%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9295 92.95%
Skin irritation - 0.7067 70.67%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3971 39.71%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5239 52.39%
skin sensitisation - 0.9124 91.24%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5634 56.34%
Acute Oral Toxicity (c) III 0.3458 34.58%
Estrogen receptor binding + 0.7642 76.42%
Androgen receptor binding + 0.6768 67.68%
Thyroid receptor binding + 0.5431 54.31%
Glucocorticoid receptor binding + 0.7809 78.09%
Aromatase binding + 0.7130 71.30%
PPAR gamma + 0.7685 76.85%
Honey bee toxicity - 0.6230 62.30%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9737 97.37%

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 99.02% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.86% 94.45%
CHEMBL240 Q12809 HERG 96.24% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.30% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.23% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.66% 94.80%
CHEMBL2996 Q05655 Protein kinase C delta 93.45% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.29% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.36% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.51% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.67% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.27% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.81% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.75% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.38% 97.05%
CHEMBL1907 P15144 Aminopeptidase N 84.28% 93.31%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.16% 92.68%
CHEMBL3401 O75469 Pregnane X receptor 82.88% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 82.35% 91.19%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.39% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.37% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.26% 99.23%
CHEMBL3837 P07711 Cathepsin L 81.20% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.17% 96.00%
CHEMBL4208 P20618 Proteasome component C5 81.07% 90.00%

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 163041816
LOTUS LTS0175914
wikiData Q104968935