Methyl 2'-hydroxy-3-methyl-2'-propan-2-ylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate

Details

Top
Internal ID 4792b332-34d1-4255-9a1a-53d401da7254
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 2'-hydroxy-3-methyl-2'-propan-2-ylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate
SMILES (Canonical) CC(C)C1(CCC2(CO1)C3CCC4=C5C2(CC(C5CC4)C(=O)OC)CN(C3)C)O
SMILES (Isomeric) CC(C)C1(CCC2(CO1)C3CCC4=C5C2(CC(C5CC4)C(=O)OC)CN(C3)C)O
InChI InChI=1S/C24H37NO4/c1-15(2)24(27)10-9-22(14-29-24)17-7-5-16-6-8-18-19(21(26)28-4)11-23(22,20(16)18)13-25(3)12-17/h15,17-19,27H,5-14H2,1-4H3
InChI Key OUGJTNKMUCIUKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H37NO4
Molecular Weight 403.60 g/mol
Exact Mass 403.27225866 g/mol
Topological Polar Surface Area (TPSA) 59.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Methyl 2'-hydroxy-3-methyl-2'-propan-2-ylspiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9390 93.90%
Caco-2 + 0.7597 75.97%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4734 47.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9043 90.43%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6196 61.96%
P-glycoprotein inhibitior - 0.6643 66.43%
P-glycoprotein substrate + 0.5479 54.79%
CYP3A4 substrate + 0.7004 70.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7830 78.30%
CYP3A4 inhibition - 0.7891 78.91%
CYP2C9 inhibition - 0.8818 88.18%
CYP2C19 inhibition - 0.9067 90.67%
CYP2D6 inhibition - 0.8832 88.32%
CYP1A2 inhibition - 0.8777 87.77%
CYP2C8 inhibition - 0.7767 77.67%
CYP inhibitory promiscuity - 0.9810 98.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5537 55.37%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9354 93.54%
Skin irritation - 0.7604 76.04%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5790 57.90%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5574 55.74%
skin sensitisation - 0.8044 80.44%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6516 65.16%
Acute Oral Toxicity (c) III 0.5969 59.69%
Estrogen receptor binding + 0.7935 79.35%
Androgen receptor binding + 0.6795 67.95%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.7178 71.78%
Aromatase binding + 0.6191 61.91%
PPAR gamma - 0.6143 61.43%
Honey bee toxicity - 0.7549 75.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8104 81.04%

Targets

Top

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 98.80% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.78% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.50% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.42% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.25% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.91% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 88.59% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.29% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.70% 95.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.54% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.09% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.09% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.80% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.88% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.24% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.60% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.43% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.88% 95.89%
CHEMBL205 P00918 Carbonic anhydrase II 80.57% 98.44%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.42% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.39% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.29% 100.00%

Plants that contains it

Top
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.
Daphniphyllum gracile
Daphniphyllum himalayense

Cross-Links

Top
PubChem 74007478
LOTUS LTS0256816
wikiData Q105200052