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(1S,4S,7S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-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 73d37395-f8e4-45b4-8c43-a2519ba4ae4e
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,4S,7S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H45N3O2/c1-19(2)26-28(37)35-24(27(36)34(26)7)18-32(21-11-8-9-12-23(21)33-29(32)35)17-22-20(3)13-14-25-30(4,5)15-10-16-31(22,25)6/h8-9,11-12,19,22,24-26,29,33H,3,10,13-18H2,1-2,4-7H3/t22-,24-,25-,26-,29-,31+,32?/m0/s1
InChI Key NBXULIJPMIRWSA-XFTBOTAHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H45N3O2
Molecular Weight 503.70 g/mol
Exact Mass 503.35117769 g/mol
Topological Polar Surface Area (TPSA) 52.70 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4S,7S)-9-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.6519 65.19%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6820 68.20%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.8322 83.22%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5428 54.28%
BSEP inhibitior + 0.9503 95.03%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.5969 59.69%
CYP3A4 substrate + 0.7089 70.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8350 83.50%
CYP3A4 inhibition - 0.5344 53.44%
CYP2C9 inhibition + 0.5942 59.42%
CYP2C19 inhibition + 0.5421 54.21%
CYP2D6 inhibition - 0.7854 78.54%
CYP1A2 inhibition - 0.5235 52.35%
CYP2C8 inhibition + 0.5371 53.71%
CYP inhibitory promiscuity + 0.6879 68.79%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6421 64.21%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9462 94.62%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.8979 89.79%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8346 83.46%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8432 84.32%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8930 89.30%
Nephrotoxicity - 0.5569 55.69%
Acute Oral Toxicity (c) III 0.5135 51.35%
Estrogen receptor binding + 0.7361 73.61%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding + 0.6600 66.00%
Glucocorticoid receptor binding + 0.7270 72.70%
Aromatase binding + 0.7194 71.94%
PPAR gamma + 0.6335 63.35%
Honey bee toxicity - 0.8155 81.55%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9874 98.74%

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
CHEMBL2581 P07339 Cathepsin D 98.54% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.32% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 97.10% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 95.03% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.55% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.36% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.75% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.86% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.76% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.74% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 88.64% 97.05%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.89% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.16% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.70% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.78% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.69% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.21% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.88% 96.39%
CHEMBL5028 O14672 ADAM10 81.83% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.68% 85.14%
CHEMBL3869 P50281 Matrix metalloproteinase 14 80.03% 93.10%

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 163188476
LOTUS LTS0114909
wikiData Q105177064