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(1S,5Z,7R,9S,11E,13S,14S,16R,17S,18R,19S)-7-hydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione

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 2d1e2f73-18c4-4f6d-afe9-fe30688ff0ae
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives
IUPAC Name (1S,5Z,7R,9S,11E,13S,14S,16R,17S,18R,19S)-7-hydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione
SMILES (Canonical) CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=C(C=C5)OC)OC(=O)OC=CC(C1=O)(C)O)C)C
SMILES (Isomeric) C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@H]4[C@]2(C(=O)N[C@H]4CC5=CC=C(C=C5)OC)OC(=O)O/C=C\[C@@](C1=O)(C)O)C)C
InChI InChI=1S/C29H35NO8/c1-16-7-6-8-20-24-28(4,37-24)17(2)22-21(15-18-9-11-19(35-5)12-10-18)30-25(32)29(20,22)38-26(33)36-14-13-27(3,34)23(16)31/h6,8-14,16-17,20-22,24,34H,7,15H2,1-5H3,(H,30,32)/b8-6+,14-13-/t16-,17-,20-,21-,22+,24-,27+,28+,29+/m0/s1
InChI Key LVWIBRGJAUUGDB-JKQNXXAJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H35NO8
Molecular Weight 525.60 g/mol
Exact Mass 525.23626707 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.10
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,5Z,7R,9S,11E,13S,14S,16R,17S,18R,19S)-7-hydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9398 93.98%
Caco-2 - 0.7304 73.04%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Plasma membrane 0.4433 44.33%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9704 97.04%
P-glycoprotein inhibitior + 0.9144 91.44%
P-glycoprotein substrate + 0.7085 70.85%
CYP3A4 substrate + 0.7128 71.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8236 82.36%
CYP3A4 inhibition - 0.5696 56.96%
CYP2C9 inhibition - 0.7409 74.09%
CYP2C19 inhibition - 0.7829 78.29%
CYP2D6 inhibition - 0.8804 88.04%
CYP1A2 inhibition - 0.8436 84.36%
CYP2C8 inhibition + 0.6987 69.87%
CYP inhibitory promiscuity + 0.6593 65.93%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4475 44.75%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.7724 77.24%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6914 69.14%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5213 52.13%
skin sensitisation - 0.8397 83.97%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6387 63.87%
Acute Oral Toxicity (c) I 0.5987 59.87%
Estrogen receptor binding + 0.7150 71.50%
Androgen receptor binding + 0.7439 74.39%
Thyroid receptor binding + 0.6935 69.35%
Glucocorticoid receptor binding + 0.8314 83.14%
Aromatase binding + 0.6181 61.81%
PPAR gamma + 0.7313 73.13%
Honey bee toxicity - 0.6590 65.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9080 90.80%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.19% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.46% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.45% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.35% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.14% 98.95%
CHEMBL4208 P20618 Proteasome component C5 92.38% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.81% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.57% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.07% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.31% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.41% 90.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.13% 93.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.33% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.25% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.17% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%

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 163189536
LOTUS LTS0111940
wikiData Q105158101