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13-Hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,15-trimethyl-14-propan-2-ylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,7,19-trione

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 ce234111-2d8f-475f-8a08-7bb1065f9f33
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 13-hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,15-trimethyl-14-propan-2-ylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,7,19-trione
SMILES (Canonical) CC1CC=CC2C(C(=C(C)C)C(C3C2(C(=O)NC3CC4=CC=C(C=C4)O)OC(=O)CC=C(C1=O)C)C)O
SMILES (Isomeric) CC1CC=CC2C(C(=C(C)C)C(C3C2(C(=O)NC3CC4=CC=C(C=C4)O)OC(=O)CC=C(C1=O)C)C)O
InChI InChI=1S/C30H37NO6/c1-16(2)25-19(5)26-23(15-20-10-12-21(32)13-11-20)31-29(36)30(26)22(28(25)35)8-6-7-17(3)27(34)18(4)9-14-24(33)37-30/h6,8-13,17,19,22-23,26,28,32,35H,7,14-15H2,1-5H3,(H,31,36)
InChI Key WNLXIJVAWRHENW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37NO6
Molecular Weight 507.60 g/mol
Exact Mass 507.26208790 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.80
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-Hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,15-trimethyl-14-propan-2-ylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,7,19-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 - 0.7448 74.48%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Plasma membrane 0.4771 47.71%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.9245 92.45%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9640 96.40%
P-glycoprotein inhibitior + 0.6563 65.63%
P-glycoprotein substrate + 0.7173 71.73%
CYP3A4 substrate + 0.6965 69.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8772 87.72%
CYP3A4 inhibition - 0.8827 88.27%
CYP2C9 inhibition - 0.7963 79.63%
CYP2C19 inhibition - 0.8548 85.48%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.8591 85.91%
CYP2C8 inhibition + 0.6953 69.53%
CYP inhibitory promiscuity - 0.6091 60.91%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Danger 0.4498 44.98%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9622 96.22%
Skin irritation - 0.7456 74.56%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4015 40.15%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5418 54.18%
skin sensitisation - 0.7826 78.26%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5500 55.00%
Acute Oral Toxicity (c) III 0.4085 40.85%
Estrogen receptor binding + 0.6290 62.90%
Androgen receptor binding + 0.6928 69.28%
Thyroid receptor binding + 0.5988 59.88%
Glucocorticoid receptor binding + 0.8572 85.72%
Aromatase binding + 0.5976 59.76%
PPAR gamma + 0.7012 70.12%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9467 94.67%

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 98.65% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.08% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.43% 95.56%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.83% 90.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.16% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.75% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.26% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.28% 94.45%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.11% 85.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.06% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 87.99% 94.73%
CHEMBL4208 P20618 Proteasome component C5 87.33% 90.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.22% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.17% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.40% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 85.22% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.01% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.59% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.44% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.43% 88.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.97% 96.90%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.80% 97.28%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.76% 95.48%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.08% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 80.02% 94.75%

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 163064186
LOTUS LTS0048454
wikiData Q104200439