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2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-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 75c2e324-6830-4803-a975-be47f10c8cfe
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H37NO7/c1-17(32)37-25(2,3)30(35)22(33)16-28(38-30)23(36-6)12-13-26(4)27(5)18(11-14-29(26,28)34)15-20-19-9-7-8-10-21(19)31-24(20)27/h7-10,12,18,31,34-35H,11,13-16H2,1-6H3/t18-,26+,27+,28+,29-,30+/m1/s1
InChI Key HGNVJOIZPKHOCX-QGZFUCHHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37NO7
Molecular Weight 523.60 g/mol
Exact Mass 523.25700252 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-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 + 0.9876 98.76%
Caco-2 - 0.7390 73.90%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4339 43.39%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.8735 87.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.9935 99.35%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate + 0.6009 60.09%
CYP3A4 substrate + 0.7459 74.59%
CYP2C9 substrate - 0.8076 80.76%
CYP2D6 substrate - 0.8485 84.85%
CYP3A4 inhibition + 0.5407 54.07%
CYP2C9 inhibition - 0.7822 78.22%
CYP2C19 inhibition - 0.7879 78.79%
CYP2D6 inhibition - 0.9198 91.98%
CYP1A2 inhibition + 0.6675 66.75%
CYP2C8 inhibition + 0.6050 60.50%
CYP inhibitory promiscuity - 0.7060 70.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4233 42.33%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.7338 73.38%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4095 40.95%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5442 54.42%
skin sensitisation - 0.8439 84.39%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.4709 47.09%
Acute Oral Toxicity (c) III 0.4463 44.63%
Estrogen receptor binding + 0.8258 82.58%
Androgen receptor binding + 0.7672 76.72%
Thyroid receptor binding + 0.6893 68.93%
Glucocorticoid receptor binding + 0.7878 78.78%
Aromatase binding + 0.7853 78.53%
PPAR gamma + 0.6843 68.43%
Honey bee toxicity - 0.7534 75.34%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9903 99.03%

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 99.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.40% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.39% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.44% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 93.23% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 92.46% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.73% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.16% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.15% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.78% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.83% 94.62%
CHEMBL3524 P56524 Histone deacetylase 4 88.21% 92.97%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.85% 95.71%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.14% 96.39%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.01% 92.62%
CHEMBL5028 O14672 ADAM10 85.39% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.01% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.28% 94.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.13% 92.94%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.59% 88.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.86% 96.00%
CHEMBL2535 P11166 Glucose transporter 82.84% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.74% 97.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.60% 93.99%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.01% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.88% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.78% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.50% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.47% 90.08%

Plants that contains it

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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

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PubChem 163195010
LOTUS LTS0016434
wikiData Q105027874