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[6-Hexa-1,3-dienyl-2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyloxan-4-yl] 4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate

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 17765cdd-e3bf-48ef-84d9-53811e629686
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [6-hexa-1,3-dienyl-2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyloxan-4-yl] 4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
SMILES (Canonical) CCC=CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)C)OC)O)O)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)C
SMILES (Isomeric) CCC=CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)C)OC)O)O)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)C
InChI InChI=1S/C47H67NO13/c1-11-12-13-14-17-36-31(6)39(59-41(52)22-21-40(51)48-42-34(49)19-20-35(42)50)26-47(56,61-36)33(8)44(54)32(7)45-37(57-9)18-15-16-27(2)23-29(4)43(53)30(5)24-28(3)25-38(58-10)46(55)60-45/h12-18,21-22,24-25,29-33,36-37,39,43-45,49,53-54,56H,11,19-20,23,26H2,1-10H3,(H,48,51)
InChI Key JXMDVHROXKUEAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H67NO13
Molecular Weight 854.00 g/mol
Exact Mass 853.46124119 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.91
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-Hexa-1,3-dienyl-2-hydroxy-2-[3-hydroxy-4-(10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)pentan-2-yl]-5-methyloxan-4-yl] 4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7526 75.26%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5670 56.70%
OATP2B1 inhibitior - 0.5777 57.77%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.9257 92.57%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9322 93.22%
BSEP inhibitior + 0.9581 95.81%
P-glycoprotein inhibitior + 0.7652 76.52%
P-glycoprotein substrate + 0.8215 82.15%
CYP3A4 substrate + 0.7439 74.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.5902 59.02%
CYP2C9 inhibition - 0.7630 76.30%
CYP2C19 inhibition - 0.7630 76.30%
CYP2D6 inhibition - 0.9128 91.28%
CYP1A2 inhibition - 0.8696 86.96%
CYP2C8 inhibition + 0.8394 83.94%
CYP inhibitory promiscuity - 0.7484 74.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6073 60.73%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.7402 74.02%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis + 0.5030 50.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7105 71.05%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5569 55.69%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7786 77.86%
Acute Oral Toxicity (c) III 0.5838 58.38%
Estrogen receptor binding + 0.8425 84.25%
Androgen receptor binding + 0.6732 67.32%
Thyroid receptor binding + 0.6147 61.47%
Glucocorticoid receptor binding + 0.8218 82.18%
Aromatase binding + 0.5994 59.94%
PPAR gamma + 0.8129 81.29%
Honey bee toxicity - 0.6172 61.72%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.3964 39.64%

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 99.63% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.50% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.08% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.40% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.14% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.15% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.10% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.82% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.46% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.22% 97.33%
CHEMBL2535 P11166 Glucose transporter 89.19% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.83% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.43% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.73% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.74% 93.40%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 85.58% 88.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.56% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.11% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.83% 95.71%
CHEMBL5028 O14672 ADAM10 84.35% 97.50%
CHEMBL2581 P07339 Cathepsin D 84.33% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.25% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.91% 96.77%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.63% 94.23%

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 73101797
LOTUS LTS0078824
wikiData Q104169968