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14-Hydroxyfilipin

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 9cfa97d4-d926-4d00-b7f7-f6975bd8da46
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (4S,6S,8S,10R,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILES (Canonical) CCCCCC(C1C(CC(CC(CC(CC(CC(C(C(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CCCCC[C@H](C1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]([C@H]([C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32?,33-,34-/m1/s1
InChI Key AGJUUQSLGVCRQA-MDFJBOGSSA-N
Popularity 24 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O12
Molecular Weight 670.80 g/mol
Exact Mass 670.39282728 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 2.20

Synonyms

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Pentamycin
14-Hydroxyfilipin
(3R,4S,6S,8S,10R,12R,14R,15R,16R,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

2D Structure

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2D Structure of 14-Hydroxyfilipin

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.29% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.97% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 92.57% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.20% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.68% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.48% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.64% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.86% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.89% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.55% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.37% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.14% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.19% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.06% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.80% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.03% 95.89%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.59% 85.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.53% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.85% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.18% 86.33%

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 118701617
LOTUS LTS0200537
wikiData Q104911832