PlantaeDB Logo
Login Sign-up

[(2R,3S,8S,13R,14S,19S)-13-carbamoyloxy-8-(4-chlorobutyl)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate

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 7d018c96-5291-4f30-b5c2-0fca41b9006e
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name [(2R,3S,8S,13R,14S,19S)-13-carbamoyloxy-8-(4-chlorobutyl)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H55Cl3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49)/t22-,23-,24-,25-,35+,36+/m0/s1
InChI Key PXEFELGJKKNAPC-ZFMUTVERSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H55Cl3N2O8
Molecular Weight 774.20 g/mol
Exact Mass 772.302400 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 10.40
Atomic LogP (AlogP) 10.44
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3S,8S,13R,14S,19S)-13-carbamoyloxy-8-(4-chlorobutyl)-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9459 94.59%
Caco-2 - 0.8476 84.76%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7891 78.91%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.9271 92.71%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7425 74.25%
P-glycoprotein inhibitior + 0.7391 73.91%
P-glycoprotein substrate + 0.5216 52.16%
CYP3A4 substrate + 0.6463 64.63%
CYP2C9 substrate - 0.7939 79.39%
CYP2D6 substrate - 0.7362 73.62%
CYP3A4 inhibition - 0.6457 64.57%
CYP2C9 inhibition - 0.7259 72.59%
CYP2C19 inhibition - 0.5234 52.34%
CYP2D6 inhibition - 0.7967 79.67%
CYP1A2 inhibition - 0.5677 56.77%
CYP2C8 inhibition + 0.5234 52.34%
CYP inhibitory promiscuity - 0.6413 64.13%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7771 77.71%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.7980 79.80%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis + 0.5863 58.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7168 71.68%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5715 57.15%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8704 87.04%
Acute Oral Toxicity (c) III 0.6123 61.23%
Estrogen receptor binding + 0.7491 74.91%
Androgen receptor binding + 0.7787 77.87%
Thyroid receptor binding + 0.5196 51.96%
Glucocorticoid receptor binding + 0.6744 67.44%
Aromatase binding + 0.5701 57.01%
PPAR gamma + 0.6551 65.51%
Honey bee toxicity - 0.8676 86.76%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.27% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.42% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.87% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.47% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.20% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.43% 96.21%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.11% 89.62%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.05% 97.53%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.94% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.88% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.19% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.93% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.46% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.46% 96.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.35% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 82.34% 94.73%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.26% 97.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.22% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.10% 97.25%
CHEMBL2535 P11166 Glucose transporter 81.87% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.33% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.43% 94.00%
CHEMBL3474 P14555 Phospholipase A2 group IIA 80.24% 94.05%

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 163031776
LOTUS LTS0030688
wikiData Q105216136