PlantaeDB Logo
Login Sign-up

(1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

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 59b3836f-486f-43c7-bec4-5a58dedcc4ca
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H52N6O10/c1-23-37(50)45-36(25(3)49)42(55)47(5)31(19-26-9-14-29(56-7)15-10-26)39(52)44-24(2)40(53)48(6)33-20-27-11-16-30(17-12-27)58-35-22-28(13-18-34(35)57-8)21-32(38(51)43-23)46(4)41(33)54/h9-18,22-25,31-33,36,49H,19-21H2,1-8H3,(H,43,51)(H,44,52)(H,45,50)/t23-,24+,25+,31+,32+,33+,36-/m1/s1
InChI Key NEDDNXXIOBMBCV-DGDJXHSJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H52N6O10
Molecular Weight 800.90 g/mol
Exact Mass 800.37449188 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.21
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,4R,7R,10S,13S,16S)-7-[(1S)-1-hydroxyethyl]-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6353 63.53%
Caco-2 - 0.8398 83.98%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Nucleus 0.4846 48.46%
OATP2B1 inhibitior + 0.5825 58.25%
OATP1B1 inhibitior + 0.8586 85.86%
OATP1B3 inhibitior + 0.9215 92.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8818 88.18%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.8061 80.61%
P-glycoprotein substrate + 0.9134 91.34%
CYP3A4 substrate + 0.6966 69.66%
CYP2C9 substrate - 0.8102 81.02%
CYP2D6 substrate - 0.7809 78.09%
CYP3A4 inhibition + 0.7724 77.24%
CYP2C9 inhibition - 0.9220 92.20%
CYP2C19 inhibition - 0.9020 90.20%
CYP2D6 inhibition - 0.9174 91.74%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition + 0.6306 63.06%
CYP inhibitory promiscuity - 0.9003 90.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6455 64.55%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.8111 81.11%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7290 72.90%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5033 50.33%
skin sensitisation - 0.9147 91.47%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7612 76.12%
Acute Oral Toxicity (c) III 0.7006 70.06%
Estrogen receptor binding + 0.8074 80.74%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding + 0.6050 60.50%
Glucocorticoid receptor binding + 0.7255 72.55%
Aromatase binding + 0.5749 57.49%
PPAR gamma + 0.7833 78.33%
Honey bee toxicity - 0.7550 75.50%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8252 82.52%

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 99.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.47% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.07% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.44% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.50% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.02% 91.11%
CHEMBL4208 P20618 Proteasome component C5 95.37% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.24% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.61% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.37% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.11% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.68% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.05% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL2535 P11166 Glucose transporter 88.90% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.07% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.34% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.14% 93.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.16% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.87% 96.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.67% 97.33%
CHEMBL1902 P62942 FK506-binding protein 1A 84.56% 97.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.31% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.77% 89.00%
CHEMBL1949 P62937 Cyclophilin A 83.46% 98.57%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.33% 96.00%
CHEMBL5747 Q92793 CREB-binding protein 80.72% 95.12%

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.
Rubia cordifolia

Cross-Links

Top
PubChem 163001017
LOTUS LTS0124987
wikiData Q105177821