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(1S,1'R,5S,5'R,8'R,9S,9'R,11'S,14S,14'R,15R,16R,17'S,18'S,19R,21R)-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]-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 914367f5-cc76-4942-8e59-599facadae62
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,1'R,5S,5'R,8'R,9S,9'R,11'S,14S,14'R,15R,16R,17'S,18'S,19R,21R)-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]-6'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H56N2O2/c1-36-18-23(20-43(3)22-36)14-25-26(36)6-10-38-19-30-28(17-27(25)38)41(30)13-12-40(46-34(38)41)21-39-11-7-31-37(2)8-5-9-42(31)32(39)16-24(40)15-29(39)33(42)44(4)35(37)45/h17,23-24,28-34H,5-16,18-22H2,1-4H3/t23-,24+,28-,29-,30+,31+,32-,33+,34-,36+,37+,38-,39-,40+,41-,42-/m0/s1
InChI Key XUJCOYOQYZBUOM-NTDZFIGJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H56N2O2
Molecular Weight 620.90 g/mol
Exact Mass 620.43417903 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 5.60
Atomic LogP (AlogP) 7.39
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,1'R,5S,5'R,8'R,9S,9'R,11'S,14S,14'R,15R,16R,17'S,18'S,19R,21R)-5,5',7,7'-tetramethylspiro[20-oxa-7-azaheptacyclo[13.6.1.15,9.01,12.04,11.014,16.016,21]tricosa-4(11),12-diene-19,12'-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane]-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 + 0.9716 97.16%
Caco-2 - 0.7737 77.37%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4588 45.88%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.8313 83.13%
OATP1B3 inhibitior + 0.9542 95.42%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9397 93.97%
P-glycoprotein inhibitior + 0.7755 77.55%
P-glycoprotein substrate + 0.7165 71.65%
CYP3A4 substrate + 0.7324 73.24%
CYP2C9 substrate - 0.8137 81.37%
CYP2D6 substrate - 0.7085 70.85%
CYP3A4 inhibition - 0.6980 69.80%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8300 83.00%
CYP2D6 inhibition - 0.9206 92.06%
CYP1A2 inhibition - 0.7690 76.90%
CYP2C8 inhibition + 0.7237 72.37%
CYP inhibitory promiscuity - 0.9437 94.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5076 50.76%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.7491 74.91%
Skin corrosion - 0.8892 88.92%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7630 76.30%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5231 52.31%
skin sensitisation - 0.8106 81.06%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5945 59.45%
Acute Oral Toxicity (c) III 0.5443 54.43%
Estrogen receptor binding + 0.7400 74.00%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding - 0.5093 50.93%
Glucocorticoid receptor binding + 0.6906 69.06%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.6565 65.65%
Honey bee toxicity - 0.6949 69.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.8200 82.00%
Fish aquatic toxicity + 0.7171 71.71%

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 97.89% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.91% 82.69%
CHEMBL2581 P07339 Cathepsin D 94.28% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.57% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.36% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.21% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.10% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.06% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 90.58% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 89.76% 95.92%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 89.18% 98.46%
CHEMBL1914 P06276 Butyrylcholinesterase 88.34% 95.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.32% 93.04%
CHEMBL238 Q01959 Dopamine transporter 88.19% 95.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.88% 99.23%
CHEMBL259 P32245 Melanocortin receptor 4 87.85% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.90% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.82% 94.78%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.97% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.22% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.05% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.45% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.55% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.54% 98.05%
CHEMBL1902 P62942 FK506-binding protein 1A 81.27% 97.05%
CHEMBL3837 P07711 Cathepsin L 80.30% 96.61%

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.
Delphinium staphisagria

Cross-Links

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PubChem 162983759
LOTUS LTS0129795
wikiData Q105342348