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2-(2',15-Dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl)propan-2-yl acetate

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 acc8f58c-9207-4ec3-a862-7cfa61492b62
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 2-(2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl)propan-2-yl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H35NO7/c1-16(31)36-24(2,3)29(35)22(33)15-27(37-29)21(32)11-12-25(4)26(5)17(10-13-28(25,27)34)14-19-18-8-6-7-9-20(18)30-23(19)26/h6-9,17,30,34-35H,10-15H2,1-5H3
InChI Key PWHBDZKTABFTQX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H35NO7
Molecular Weight 509.60 g/mol
Exact Mass 509.24135246 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.25
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(2',15-Dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl)propan-2-yl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9795 97.95%
Caco-2 - 0.7414 74.14%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5341 53.41%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8691 86.91%
OATP1B3 inhibitior + 0.8522 85.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior + 0.9685 96.85%
P-glycoprotein inhibitior + 0.6381 63.81%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 0.8082 80.82%
CYP2D6 substrate - 0.8476 84.76%
CYP3A4 inhibition - 0.6293 62.93%
CYP2C9 inhibition - 0.8676 86.76%
CYP2C19 inhibition - 0.8229 82.29%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition + 0.5293 52.93%
CYP2C8 inhibition + 0.6217 62.17%
CYP inhibitory promiscuity - 0.8083 80.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5027 50.27%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.7463 74.63%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7192 71.92%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8756 87.56%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4935 49.35%
Acute Oral Toxicity (c) III 0.5698 56.98%
Estrogen receptor binding + 0.7894 78.94%
Androgen receptor binding + 0.7646 76.46%
Thyroid receptor binding + 0.6012 60.12%
Glucocorticoid receptor binding + 0.7566 75.66%
Aromatase binding + 0.7777 77.77%
PPAR gamma + 0.6200 62.00%
Honey bee toxicity - 0.6880 68.80%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9858 98.58%

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 98.98% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.08% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.26% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.04% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.81% 91.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.35% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.18% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.87% 94.00%
CHEMBL3524 P56524 Histone deacetylase 4 88.82% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 88.12% 94.75%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.70% 94.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.49% 95.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.33% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.98% 96.39%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.62% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.60% 92.62%
CHEMBL5028 O14672 ADAM10 85.39% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 84.63% 97.05%
CHEMBL255 P29275 Adenosine A2b receptor 84.61% 98.59%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.40% 93.04%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.15% 90.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.14% 92.94%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.96% 92.67%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.96% 82.69%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.65% 93.99%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.91% 91.71%

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 85399910
LOTUS LTS0032602
wikiData Q105215836