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(13S,21S,22S,24S)-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(E)-3-oxobutan-2-ylideneamino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-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

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Internal ID 3ba1094c-2f88-4089-be06-280333244ab3
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (13S,21S,22S,24S)-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(E)-3-oxobutan-2-ylideneamino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione
SMILES (Canonical) CC1=CC2=CC3=C(C4=C5C(C3)OCOC5=C6C(=C4O)C(=O)C7=C(O6)C(C(CC7OC)O)OC)C(=C2C(=O)N1N=C(C)C(=O)C)O
SMILES (Isomeric) CC1=CC2=CC3=C(C4=C5[C@H](C3)OCOC5=C6C(=C4O)C(=O)C7=C(O6)[C@H]([C@H](C[C@@H]7OC)O)OC)C(=C2C(=O)N1/N=C(\C)/C(=O)C)O
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/h6-7,16-18,28,36-37,39H,8-10H2,1-5H3/b33-12+/t16-,17-,18-,28-/m0/s1
InChI Key FQNTXMNYTUIOPY-YVKRJCOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30N2O11
Molecular Weight 618.60 g/mol
Exact Mass 618.18495978 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 3.41
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (13S,21S,22S,24S)-3,22,28-trihydroxy-21,24-dimethoxy-7-methyl-6-[(E)-3-oxobutan-2-ylideneamino]-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2(11),3,7,9,17,20(25),27-octaene-5,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4734 47.34%
Caco-2 - 0.8243 82.43%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4269 42.69%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior + 0.8257 82.57%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8314 83.14%
P-glycoprotein inhibitior + 0.7648 76.48%
P-glycoprotein substrate + 0.6813 68.13%
CYP3A4 substrate + 0.7028 70.28%
CYP2C9 substrate + 0.8107 81.07%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition + 0.5053 50.53%
CYP2C9 inhibition - 0.6911 69.11%
CYP2C19 inhibition - 0.7021 70.21%
CYP2D6 inhibition - 0.8730 87.30%
CYP1A2 inhibition - 0.7183 71.83%
CYP2C8 inhibition + 0.6930 69.30%
CYP inhibitory promiscuity - 0.7992 79.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9349 93.49%
Skin irritation - 0.7951 79.51%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5621 56.21%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8590 85.90%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7326 73.26%
Acute Oral Toxicity (c) III 0.6270 62.70%
Estrogen receptor binding + 0.8075 80.75%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding + 0.6050 60.50%
Glucocorticoid receptor binding + 0.8224 82.24%
Aromatase binding + 0.7412 74.12%
PPAR gamma + 0.6967 69.67%
Honey bee toxicity - 0.6813 68.13%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6049 60.49%
Fish aquatic toxicity + 0.9156 91.56%

Targets

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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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 97.08% 97.21%
CHEMBL2581 P07339 Cathepsin D 96.78% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.50% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.27% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.52% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.43% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.61% 96.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 93.21% 94.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.58% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.43% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.14% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.25% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.66% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.24% 95.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.07% 95.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.62% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.43% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.85% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139588972
LOTUS LTS0060946
wikiData Q104999753