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(6Z,7Z,9S,10R,11S)-6-ethylidene-14-hydroxy-11-(5-hydroxy-6-methyloxan-2-yl)oxy-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.012,16]heptadeca-1(15),7,12(16),13-tetraene-3,5-dione

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 710d8a30-ae05-4cf5-8089-ed6522a7a76e
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
IUPAC Name (6Z,7Z,9S,10R,11S)-6-ethylidene-14-hydroxy-11-(5-hydroxy-6-methyloxan-2-yl)oxy-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.012,16]heptadeca-1(15),7,12(16),13-tetraene-3,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H33NO7/c1-6-16-9-12(2)23-14(4)24(33-21-8-7-20(29)15(5)32-21)18-10-17(28)11-19(25(18)34-23)27-26(31)13(3)22(16)30/h6,9-11,13-15,20-21,23-24,28-29H,7-8H2,1-5H3,(H,27,31)/b12-9-,16-6-/t13?,14-,15?,20?,21?,23-,24+/m1/s1
InChI Key JSYTVJCZLSFGTM-HXROKWGRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H33NO7
Molecular Weight 471.50 g/mol
Exact Mass 471.22570239 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 7
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 (6Z,7Z,9S,10R,11S)-6-ethylidene-14-hydroxy-11-(5-hydroxy-6-methyloxan-2-yl)oxy-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.012,16]heptadeca-1(15),7,12(16),13-tetraene-3,5-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8915 89.15%
Caco-2 - 0.6352 63.52%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4337 43.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8411 84.11%
OATP1B3 inhibitior + 0.9115 91.15%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior + 0.7961 79.61%
P-glycoprotein inhibitior + 0.7618 76.18%
P-glycoprotein substrate + 0.5644 56.44%
CYP3A4 substrate + 0.6798 67.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition - 0.8746 87.46%
CYP2C9 inhibition - 0.8442 84.42%
CYP2C19 inhibition - 0.8058 80.58%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8216 82.16%
CYP2C8 inhibition + 0.6183 61.83%
CYP inhibitory promiscuity - 0.8325 83.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9618 96.18%
Carcinogenicity (trinary) Non-required 0.5099 50.99%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9660 96.60%
Skin irritation - 0.7849 78.49%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4194 41.94%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8514 85.14%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8090 80.90%
Acute Oral Toxicity (c) III 0.6327 63.27%
Estrogen receptor binding + 0.8183 81.83%
Androgen receptor binding + 0.6679 66.79%
Thyroid receptor binding + 0.6160 61.60%
Glucocorticoid receptor binding + 0.7672 76.72%
Aromatase binding + 0.5494 54.94%
PPAR gamma + 0.5893 58.93%
Honey bee toxicity - 0.8100 81.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7716 77.16%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.83% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.90% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.91% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.22% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.20% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.87% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 93.48% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 91.10% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.92% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.17% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 89.08% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.93% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.19% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.78% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.56% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.07% 90.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.61% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.12% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.30% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 81.35% 97.05%
CHEMBL4208 P20618 Proteasome component C5 80.81% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.75% 97.36%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586916
LOTUS LTS0014395
wikiData Q77517385