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(1S,8S,13R)-6-[(1S,7S,8S,13R)-3-oxo-4-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-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 cb98c008-3d95-4198-8e72-bfe3a8f9b6a8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name (1S,8S,13R)-6-[(1S,7S,8S,13R)-3-oxo-4-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H39N3O6/c40-30-11-18-10-22(26-16-34(18,43-30)27-4-2-9-39(26)27)32-24-13-21(25-17-36(24,45-33(32)42)29-6-3-8-38(25)29)20-12-19-15-35(23(20)14-31(41)44-35)28-5-1-7-37(19)28/h11-12,14,19,21-22,25-29H,1-10,13,15-17H2/t19-,21+,22+,25+,26+,27-,28-,29-,34+,35+,36+/m1/s1
InChI Key PZEBHMVTJXOGEE-QXPQTVKDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H39N3O6
Molecular Weight 609.70 g/mol
Exact Mass 609.28388597 g/mol
Topological Polar Surface Area (TPSA) 88.60 Ų
XlogP 0.90
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,8S,13R)-6-[(1S,7S,8S,13R)-3-oxo-4-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9755 97.55%
Caco-2 - 0.8005 80.05%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8455 84.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8617 86.17%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9778 97.78%
P-glycoprotein inhibitior + 0.7976 79.76%
P-glycoprotein substrate + 0.5514 55.14%
CYP3A4 substrate + 0.6468 64.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7509 75.09%
CYP3A4 inhibition - 0.6372 63.72%
CYP2C9 inhibition - 0.8226 82.26%
CYP2C19 inhibition - 0.8416 84.16%
CYP2D6 inhibition - 0.9367 93.67%
CYP1A2 inhibition - 0.7284 72.84%
CYP2C8 inhibition + 0.5858 58.58%
CYP inhibitory promiscuity - 0.7691 76.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4407 44.07%
Eye corrosion - 0.9781 97.81%
Eye irritation - 0.9378 93.78%
Skin irritation - 0.7642 76.42%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3813 38.13%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8439 84.39%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6650 66.50%
Acute Oral Toxicity (c) III 0.6168 61.68%
Estrogen receptor binding + 0.8078 80.78%
Androgen receptor binding + 0.7766 77.66%
Thyroid receptor binding - 0.5541 55.41%
Glucocorticoid receptor binding + 0.6750 67.50%
Aromatase binding + 0.5575 55.75%
PPAR gamma + 0.6699 66.99%
Honey bee toxicity - 0.7748 77.48%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity + 0.9117 91.17%

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 95.01% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.82% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.82% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.93% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.33% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.77% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.28% 96.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.59% 99.18%
CHEMBL226 P30542 Adenosine A1 receptor 88.35% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.64% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.40% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.99% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.21% 85.14%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.00% 91.76%
CHEMBL3384 Q16512 Protein kinase N1 82.82% 80.71%
CHEMBL238 Q01959 Dopamine transporter 82.46% 95.88%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.32% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.99% 100.00%

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 71544998
NPASS NPC187538