PlantaeDB Logo
Login Sign-up

3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-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 8352bc62-bf9f-44e2-bc81-05629df968b9
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H36N4O9/c1-35-18-13-45-22(12-20(18)39)46-14-21-31(44-3)29(40)30(41)34(47-21)38-19-11-7-5-9-16(19)24-26-25(32(42)37(2)33(26)43)23-15-8-4-6-10-17(15)36-27(23)28(24)38/h4-11,18,20-22,29-31,34-36,39-41H,12-14H2,1-3H3/t18-,20-,21+,22-,29+,30-,31+,34+/m0/s1
InChI Key WMXBPIZAQBGEPB-VXLAEVENSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H36N4O9
Molecular Weight 644.70 g/mol
Exact Mass 644.24822874 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.00
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4895 48.95%
Caco-2 - 0.8391 83.91%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.5320 53.20%
OATP2B1 inhibitior + 0.5643 56.43%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9740 97.40%
P-glycoprotein inhibitior + 0.7401 74.01%
P-glycoprotein substrate + 0.7159 71.59%
CYP3A4 substrate + 0.7287 72.87%
CYP2C9 substrate - 0.7961 79.61%
CYP2D6 substrate - 0.7970 79.70%
CYP3A4 inhibition + 0.5497 54.97%
CYP2C9 inhibition - 0.7316 73.16%
CYP2C19 inhibition - 0.7993 79.93%
CYP2D6 inhibition - 0.8341 83.41%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition + 0.7452 74.52%
CYP inhibitory promiscuity - 0.7445 74.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5851 58.51%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9426 94.26%
Skin irritation - 0.8047 80.47%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis + 0.6236 62.36%
Human Ether-a-go-go-Related Gene inhibition - 0.3757 37.57%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.9052 90.52%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9532 95.32%
Acute Oral Toxicity (c) III 0.6138 61.38%
Estrogen receptor binding + 0.8072 80.72%
Androgen receptor binding + 0.6530 65.30%
Thyroid receptor binding + 0.5942 59.42%
Glucocorticoid receptor binding + 0.7059 70.59%
Aromatase binding + 0.6491 64.91%
PPAR gamma + 0.7201 72.01%
Honey bee toxicity - 0.6437 64.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8782 87.82%

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 98.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.11% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.37% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.23% 89.00%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 94.60% 97.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 94.09% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.37% 94.00%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 92.81% 81.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL4208 P20618 Proteasome component C5 91.92% 90.00%
CHEMBL1781 P11387 DNA topoisomerase I 91.88% 97.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.50% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.55% 93.99%
CHEMBL1914 P06276 Butyrylcholinesterase 88.39% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.52% 95.89%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 86.96% 88.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.03% 95.83%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 85.37% 82.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.68% 96.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.14% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.82% 96.47%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 80.60% 93.24%

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 163054418
LOTUS LTS0037707
wikiData Q105308891