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1-Ethenyl-13-hydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-6-methoxy-7,13-dimethyltetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-14-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 10782890-fdca-460b-a2e2-eb947e728221
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name 1-ethenyl-13-hydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-6-methoxy-7,13-dimethyltetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-14-one
SMILES (Canonical) CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1)C4CC5C6=C(C4(C(=O)C5(C)O)C=C)C7=C(CC6)C(=C(C=C7)OC)C
SMILES (Isomeric) CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1)C4CC5C6=C(C4(C(=O)C5(C)O)C=C)C7=C(CC6)C(=C(C=C7)OC)C
InChI InChI=1S/C37H38O4/c1-7-37-30(28-17-19(2)16-22-8-9-23-20(3)31(38)14-12-25(23)33(22)28)18-29(36(5,40)35(37)39)27-11-10-24-21(4)32(41-6)15-13-26(24)34(27)37/h7,12-17,29-30,38,40H,1,8-11,18H2,2-6H3
InChI Key GDXAIWGJMBCRCI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H38O4
Molecular Weight 546.70 g/mol
Exact Mass 546.27700969 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.40
Atomic LogP (AlogP) 7.10
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-Ethenyl-13-hydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-6-methoxy-7,13-dimethyltetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.7761 77.61%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8824 88.24%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.8494 84.94%
OATP1B3 inhibitior + 0.8715 87.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9969 99.69%
P-glycoprotein inhibitior + 0.8412 84.12%
P-glycoprotein substrate + 0.6077 60.77%
CYP3A4 substrate + 0.7221 72.21%
CYP2C9 substrate + 0.6107 61.07%
CYP2D6 substrate - 0.7103 71.03%
CYP3A4 inhibition - 0.6789 67.89%
CYP2C9 inhibition - 0.5226 52.26%
CYP2C19 inhibition + 0.5951 59.51%
CYP2D6 inhibition - 0.8747 87.47%
CYP1A2 inhibition + 0.7294 72.94%
CYP2C8 inhibition + 0.7678 76.78%
CYP inhibitory promiscuity - 0.5945 59.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8663 86.63%
Carcinogenicity (trinary) Non-required 0.6227 62.27%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7010 70.10%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7344 73.44%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8278 82.78%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6786 67.86%
Acute Oral Toxicity (c) III 0.5470 54.70%
Estrogen receptor binding + 0.8989 89.89%
Androgen receptor binding + 0.7522 75.22%
Thyroid receptor binding + 0.7085 70.85%
Glucocorticoid receptor binding + 0.8749 87.49%
Aromatase binding + 0.7432 74.32%
PPAR gamma + 0.7420 74.20%
Honey bee toxicity - 0.7386 73.86%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.97% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.07% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.64% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.53% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.11% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.86% 98.95%
CHEMBL2056 P21728 Dopamine D1 receptor 90.32% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.21% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 89.07% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.00% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.19% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.79% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.71% 96.21%
CHEMBL4208 P20618 Proteasome component C5 85.49% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.04% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.92% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.28% 91.07%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 83.65% 98.21%
CHEMBL242 Q92731 Estrogen receptor beta 83.10% 98.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.40% 99.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.03% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.01% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.79% 97.09%

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.
Juncus acutus

Cross-Links

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PubChem 85396225
LOTUS LTS0065882
wikiData Q105007006