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(2S,5R,10S,14R,15S,16S,17E)-15-hydroxy-2-[(1E,3S,6R,7E)-6-hydroxy-3,7-dimethyldeca-1,7,9-trienyl]-5,10,14,16,18-pentamethyl-1-oxa-9-azacyclononadec-17-ene-6,8,13,19-tetrone

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 ca3669ae-4c2f-4a1e-af01-19f9981a98fc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (2S,5R,10S,14R,15S,16S,17E)-15-hydroxy-2-[(1E,3S,6R,7E)-6-hydroxy-3,7-dimethyldeca-1,7,9-trienyl]-5,10,14,16,18-pentamethyl-1-oxa-9-azacyclononadec-17-ene-6,8,13,19-tetrone
SMILES (Canonical) CC1CCC(OC(=O)C(=CC(C(C(C(=O)CCC(NC(=O)CC1=O)C)C)O)C)C)C=CC(C)CCC(C(=CC=C)C)O
SMILES (Isomeric) C[C@@H]1CC[C@H](OC(=O)/C(=C/[C@@H]([C@@H]([C@H](C(=O)CC[C@@H](NC(=O)CC1=O)C)C)O)C)/C)/C=C/[C@@H](C)CC[C@H](/C(=C/C=C)/C)O
InChI InChI=1S/C34H53NO7/c1-9-10-22(3)29(36)17-12-21(2)11-15-28-16-13-23(4)31(38)20-32(39)35-26(7)14-18-30(37)27(8)33(40)24(5)19-25(6)34(41)42-28/h9-11,15,19,21,23-24,26-29,33,36,40H,1,12-14,16-18,20H2,2-8H3,(H,35,39)/b15-11+,22-10+,25-19+/t21-,23-,24+,26+,27+,28-,29-,33+/m1/s1
InChI Key GRCRWFPQJFBHLG-RMBOWWIPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H53NO7
Molecular Weight 587.80 g/mol
Exact Mass 587.38220303 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,5R,10S,14R,15S,16S,17E)-15-hydroxy-2-[(1E,3S,6R,7E)-6-hydroxy-3,7-dimethyldeca-1,7,9-trienyl]-5,10,14,16,18-pentamethyl-1-oxa-9-azacyclononadec-17-ene-6,8,13,19-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9034 90.34%
Caco-2 - 0.8120 81.20%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6319 63.19%
OATP2B1 inhibitior - 0.5790 57.90%
OATP1B1 inhibitior + 0.8174 81.74%
OATP1B3 inhibitior + 0.8899 88.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9498 94.98%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.6726 67.26%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9019 90.19%
CYP3A4 inhibition - 0.5896 58.96%
CYP2C9 inhibition - 0.8725 87.25%
CYP2C19 inhibition - 0.8749 87.49%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8558 85.58%
CYP2C8 inhibition + 0.5579 55.79%
CYP inhibitory promiscuity - 0.9677 96.77%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8815 88.15%
Carcinogenicity (trinary) Non-required 0.5388 53.88%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9390 93.90%
Skin irritation - 0.7268 72.68%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7540 75.40%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9008 90.08%
Acute Oral Toxicity (c) III 0.5678 56.78%
Estrogen receptor binding + 0.8066 80.66%
Androgen receptor binding + 0.5283 52.83%
Thyroid receptor binding + 0.5280 52.80%
Glucocorticoid receptor binding + 0.8138 81.38%
Aromatase binding + 0.6318 63.18%
PPAR gamma + 0.6704 67.04%
Honey bee toxicity - 0.6946 69.46%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9086 90.86%

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 98.65% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.12% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 97.50% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.64% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.74% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 92.26% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.18% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.28% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.08% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.14% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.03% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.27% 97.09%
CHEMBL325 Q13547 Histone deacetylase 1 87.25% 95.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.87% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.74% 98.33%
CHEMBL3401 O75469 Pregnane X receptor 85.55% 94.73%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.38% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.97% 90.71%
CHEMBL3045 P05771 Protein kinase C beta 83.85% 97.63%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.78% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.51% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.14% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.23% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.48% 98.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139589020
LOTUS LTS0145994
wikiData Q105015745