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16-[4-(2,4-Dihydroxy-5-methyl-6-penta-1,3-dienyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-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 3c96ede1-8712-4593-866f-f994b999a593
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 16-[4-(2,4-dihydroxy-5-methyl-6-penta-1,3-dienyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILES (Canonical) CC=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)O)C
SMILES (Isomeric) CC=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)O)C
InChI InChI=1S/C37H58O9/c1-11-12-13-16-30-26(6)29(38)21-37(42,46-30)28(8)34(40)27(7)35-31(43-9)17-14-15-22(2)18-24(4)33(39)25(5)19-23(3)20-32(44-10)36(41)45-35/h11-17,19-20,24-31,33-35,38-40,42H,18,21H2,1-10H3
InChI Key ILQQSAMELBORTI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O9
Molecular Weight 646.80 g/mol
Exact Mass 646.40808342 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 6.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4-(2,4-Dihydroxy-5-methyl-6-penta-1,3-dienyloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.71% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.44% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.64% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.08% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 89.21% 97.05%
CHEMBL2535 P11166 Glucose transporter 88.87% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.86% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.62% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.34% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.89% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.33% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.85% 93.56%
CHEMBL2581 P07339 Cathepsin D 86.84% 98.95%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.45% 83.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.13% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.34% 97.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.85% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.56% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.37% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.36% 94.80%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.31% 93.03%
CHEMBL1871 P10275 Androgen Receptor 82.61% 96.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.31% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 81.01% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.93% 96.77%

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 73809780
LOTUS LTS0134272
wikiData Q104168907