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1-Methyl-3a-[(5-methyl-10-oxa-7-azaheptacyclo[12.6.2.01,11.05,20.07,11.012,17.017,21]docos-15-en-15-yl)methyl]-2,3,7,7a-tetrahydroindol-6-one

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 06ec4a19-2e3f-4aa5-b6ca-4656ff6c45b9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name 1-methyl-3a-[(5-methyl-10-oxa-7-azaheptacyclo[12.6.2.01,11.05,20.07,11.012,17.017,21]docos-15-en-15-yl)methyl]-2,3,7,7a-tetrahydroindol-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H42N2O2/c1-27-6-3-7-30-23(27)5-9-29-18-21(17-28-8-4-22(34)16-26(28)32(2)11-10-28)20(14-24(29)30)15-25(29)31(30)33(19-27)12-13-35-31/h4,8,18,20,23-26H,3,5-7,9-17,19H2,1-2H3
InChI Key MNQMVPGTCARFMJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42N2O2
Molecular Weight 474.70 g/mol
Exact Mass 474.324628587 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.81
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-Methyl-3a-[(5-methyl-10-oxa-7-azaheptacyclo[12.6.2.01,11.05,20.07,11.012,17.017,21]docos-15-en-15-yl)methyl]-2,3,7,7a-tetrahydroindol-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9743 97.43%
Caco-2 - 0.5995 59.95%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4686 46.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9491 94.91%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9861 98.61%
P-glycoprotein inhibitior + 0.6498 64.98%
P-glycoprotein substrate + 0.6588 65.88%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7781 77.81%
CYP3A4 inhibition - 0.9569 95.69%
CYP2C9 inhibition - 0.9541 95.41%
CYP2C19 inhibition - 0.8869 88.69%
CYP2D6 inhibition - 0.9076 90.76%
CYP1A2 inhibition - 0.8305 83.05%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9598 95.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5779 57.79%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9676 96.76%
Skin irritation - 0.7850 78.50%
Skin corrosion - 0.8644 86.44%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8764 87.64%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8023 80.23%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5878 58.78%
Acute Oral Toxicity (c) III 0.5758 57.58%
Estrogen receptor binding + 0.7842 78.42%
Androgen receptor binding + 0.7662 76.62%
Thyroid receptor binding + 0.6016 60.16%
Glucocorticoid receptor binding + 0.7113 71.13%
Aromatase binding + 0.7059 70.59%
PPAR gamma + 0.6097 60.97%
Honey bee toxicity - 0.7748 77.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.4900 49.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.78% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.32% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.24% 85.14%
CHEMBL237 P41145 Kappa opioid receptor 95.87% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.34% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.35% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.56% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.53% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.31% 97.09%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.93% 94.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.47% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.32% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.12% 100.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 86.13% 91.43%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.00% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.84% 94.45%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.65% 90.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.29% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.64% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.66% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.17% 98.33%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.07% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.03% 94.66%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.92% 93.40%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.31% 91.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.23% 91.07%
CHEMBL3837 P07711 Cathepsin L 80.95% 96.61%
CHEMBL3384 Q16512 Protein kinase N1 80.93% 80.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.79% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.67% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.52% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.43% 95.50%

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.
Aconitum coreanum

Cross-Links

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PubChem 73657592
LOTUS LTS0079695
wikiData Q105168524