PlantaeDB Logo
Login Sign-up

22-hydroxy-6-[[(Z)-3-hydroxybut-2-en-2-yl]amino]-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1,4(9),7,10,17(29),18(27),20(25)-heptaene-3,5,26,28-tetrone

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 8edf3a71-1045-4c47-bd35-0b958b0304e9
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 22-hydroxy-6-[[(Z)-3-hydroxybut-2-en-2-yl]amino]-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1,4(9),7,10,17(29),18(27),20(25)-heptaene-3,5,26,28-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H30N2O11/c1-11-6-14-7-15-8-18-21-23(19(15)25(37)20(14)32(40)34(11)33-12(2)13(3)35)27(39)24-26(38)22-17(41-4)9-16(36)28(42-5)30(22)45-31(24)29(21)44-10-43-18/h6-7,16-18,28,33,35-36H,8-10H2,1-5H3/b13-12-
InChI Key WGPBBJROUQQTBF-SEYXRHQNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H30N2O11
Molecular Weight 618.60 g/mol
Exact Mass 618.18495978 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 22-hydroxy-6-[[(Z)-3-hydroxybut-2-en-2-yl]amino]-21,24-dimethoxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1,4(9),7,10,17(29),18(27),20(25)-heptaene-3,5,26,28-tetrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7386 73.86%
Caco-2 - 0.8259 82.59%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5141 51.41%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8457 84.57%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9277 92.77%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.6967 69.67%
CYP3A4 substrate + 0.6989 69.89%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8765 87.65%
CYP3A4 inhibition - 0.6386 63.86%
CYP2C9 inhibition - 0.6943 69.43%
CYP2C19 inhibition - 0.7013 70.13%
CYP2D6 inhibition - 0.8820 88.20%
CYP1A2 inhibition - 0.7547 75.47%
CYP2C8 inhibition + 0.7176 71.76%
CYP inhibitory promiscuity - 0.7835 78.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5447 54.47%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.9263 92.63%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5927 59.27%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8499 84.99%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6565 65.65%
Acute Oral Toxicity (c) III 0.6412 64.12%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.8028 80.28%
Thyroid receptor binding + 0.5843 58.43%
Glucocorticoid receptor binding + 0.7747 77.47%
Aromatase binding + 0.6769 67.69%
PPAR gamma + 0.7363 73.63%
Honey bee toxicity - 0.6222 62.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9650 96.50%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.79% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.17% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.33% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.22% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.38% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.98% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.90% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.54% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.60% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.18% 95.93%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.97% 94.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.23% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.01% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 86.33% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.54% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.72% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.35% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.22% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.87% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.85% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.67% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.66% 97.21%

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 5492596
LOTUS LTS0247289
wikiData Q105304694