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Ent-homocyclopiamine B

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 d68b87c0-6a60-4412-8ccc-7ac89f61d136
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
IUPAC Name (3S,3'aR,9'aS,10'aR)-7-methoxy-1',1',11,11-tetramethyl-3'a-nitrospiro[1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-2,9-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H35N3O5/c1-24(2)13-18(31)21-19(35-5)10-9-17-22(21)29(24)23(32)27(17)14-26(30(33)34)15-28-11-7-6-8-16(28)12-20(26)25(27,3)4/h9-10,16,20H,6-8,11-15H2,1-5H3/t16-,20+,26-,27-/m0/s1
InChI Key RFULODNZOBWCJP-ZXNGJIJRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H35N3O5
Molecular Weight 481.60 g/mol
Exact Mass 481.25767123 g/mol
Topological Polar Surface Area (TPSA) 95.70 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.96
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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(3S,3'aR,9'aS,10'aR)-7-methoxy-1',1',11,11-tetramethyl-3'a-nitrospiro[1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-2,9-dione
(3S,3'aR,9'aS,10'aR)-7-methoxy-1',1',11,11-tetramethyl-3'a-nitrospiro(1-azatricyclo(6.3.1.04,12)dodeca-4(12),5,7-triene-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta(b)quinolizine)-2,9-dione
RefChem:137028
CHEBI:206262

2D Structure

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2D Structure of Ent-homocyclopiamine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9531 95.31%
Caco-2 - 0.5524 55.24%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6177 61.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8929 89.29%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9134 91.34%
P-glycoprotein inhibitior - 0.4368 43.68%
P-glycoprotein substrate + 0.6495 64.95%
CYP3A4 substrate + 0.7227 72.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7955 79.55%
CYP3A4 inhibition - 0.7387 73.87%
CYP2C9 inhibition - 0.6688 66.88%
CYP2C19 inhibition - 0.6278 62.78%
CYP2D6 inhibition - 0.8652 86.52%
CYP1A2 inhibition - 0.8353 83.53%
CYP2C8 inhibition + 0.5635 56.35%
CYP inhibitory promiscuity - 0.8232 82.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.4990 49.90%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9561 95.61%
Skin irritation - 0.7840 78.40%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis + 0.5963 59.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4632 46.32%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6306 63.06%
skin sensitisation - 0.8492 84.92%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6749 67.49%
Acute Oral Toxicity (c) III 0.6042 60.42%
Estrogen receptor binding + 0.7027 70.27%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding + 0.5797 57.97%
Glucocorticoid receptor binding + 0.7451 74.51%
Aromatase binding + 0.8121 81.21%
PPAR gamma + 0.6607 66.07%
Honey bee toxicity - 0.7401 74.01%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9449 94.49%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.21% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.25% 82.69%
CHEMBL2581 P07339 Cathepsin D 96.24% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.64% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.51% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.93% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.92% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.58% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.08% 97.25%
CHEMBL1871 P10275 Androgen Receptor 88.52% 96.43%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.18% 85.30%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.00% 96.77%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.25% 89.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.71% 99.18%
CHEMBL2337 P48067 Glycine transporter 1 85.60% 95.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.79% 92.88%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.36% 98.99%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.10% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 83.42% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.22% 91.07%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.43% 87.50%
CHEMBL4208 P20618 Proteasome component C5 81.96% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.24% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.93% 94.78%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.32% 93.40%

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 146682654
LOTUS LTS0215016
wikiData Q105235642