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2',10-Dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexane]-1',11-diol

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 df7ac285-4f45-4699-80ec-9ba2d4601c4f
Taxonomy Benzenoids > Indanes > Indan-1-spirocyclohexanes
IUPAC Name 2',10-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexane]-1',11-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H27NO4/c1-20-7-5-11-8-14(23-2)18(22)17-16(11)12(20)9-19(17)6-4-13(21)15(10-19)24-3/h8,12-13,15,21-22H,4-7,9-10H2,1-3H3
InChI Key KCTHYDYDNKJILM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H27NO4
Molecular Weight 333.40 g/mol
Exact Mass 333.19400834 g/mol
Topological Polar Surface Area (TPSA) 62.20 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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112515-39-6
Spiro[cyclohexane-1,7'(1'H)-cyclopent[ij]isoquinoline]-4,6'-diol, 2',3',8',8'a-tetrahydro-3,5'-dimethoxy-1'-methyl-, (1R,3R,4S,8'aS)-

2D Structure

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2D Structure of 2',10-Dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexane]-1',11-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9557 95.57%
Caco-2 + 0.8238 82.38%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4353 43.53%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.9146 91.46%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6599 65.99%
BSEP inhibitior - 0.6385 63.85%
P-glycoprotein inhibitior - 0.8561 85.61%
P-glycoprotein substrate + 0.6799 67.99%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate - 0.8121 81.21%
CYP2D6 substrate + 0.7082 70.82%
CYP3A4 inhibition - 0.7723 77.23%
CYP2C9 inhibition - 0.8455 84.55%
CYP2C19 inhibition - 0.8150 81.50%
CYP2D6 inhibition + 0.6454 64.54%
CYP1A2 inhibition - 0.7531 75.31%
CYP2C8 inhibition - 0.7899 78.99%
CYP inhibitory promiscuity - 0.9666 96.66%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6619 66.19%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9490 94.90%
Skin irritation - 0.7645 76.45%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5368 53.68%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.7224 72.24%
skin sensitisation - 0.8783 87.83%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9443 94.43%
Acute Oral Toxicity (c) II 0.6445 64.45%
Estrogen receptor binding + 0.6759 67.59%
Androgen receptor binding + 0.5987 59.87%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6169 61.69%
Aromatase binding - 0.5794 57.94%
PPAR gamma - 0.5177 51.77%
Honey bee toxicity - 0.8505 85.05%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.7140 71.40%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.51% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.29% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.57% 91.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 94.85% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.02% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.00% 92.94%
CHEMBL217 P14416 Dopamine D2 receptor 93.90% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 93.15% 91.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.62% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.30% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.51% 98.95%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.28% 99.18%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.27% 89.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.90% 91.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.34% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.02% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 83.30% 95.38%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.70% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.10% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.65% 94.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.55% 92.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.34% 82.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.27% 100.00%
CHEMBL3820 P35557 Hexokinase type IV 80.60% 91.96%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.55% 96.38%
CHEMBL1902 P62942 FK506-binding protein 1A 80.21% 97.05%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.08% 92.50%

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.
There are no matching plants.

Cross-Links

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PubChem 13820706
LOTUS LTS0113796
wikiData Q105138932