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3-Hydroxycezomycin

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 70e42c1b-7814-4346-a53e-f967d0de9be1
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
IUPAC Name 5-hydroxy-2-[[(2S,3R,5R,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
SMILES (Canonical) CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)O
SMILES (Isomeric) C[C@@H]1CCC2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)O
InChI InChI=1S/C28H34N2O7/c1-14-9-10-28(16(3)12-15(2)26(37-28)17(4)25(32)18-6-5-11-29-18)36-21(14)13-22-30-24-20(35-22)8-7-19(31)23(24)27(33)34/h5-8,11,14-17,21,26,29,31H,9-10,12-13H2,1-4H3,(H,33,34)/t14-,15-,16-,17-,21-,26+,28?/m1/s1
InChI Key WULUUVLPLGXOFP-GHLNLJSUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34N2O7
Molecular Weight 510.60 g/mol
Exact Mass 510.23660143 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.19
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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104414-30-4
Antibiotic AC 7230
Cezomycin-, 3-hydroxy-
AC 7230
DTXSID70908963
1,7-Dioxaspiro(5.5)undecane, 4-benzoxazolecarboxylic acid deriv.
4-Benzoxazolecarboxylic acid, 5-hydroxy-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl)-1,7-dioxaspiro(5.5)undec-2-yl)methyl)-, (6S-(6alpha(2S*,3S*),8beta(R*),9beta,11alpha))-
4-Benzoxazolecarboxylic acid, 5-hydroxy-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-2-yl)ethyl)-1,7-dioxaspiro(5.5)undec-2-yl)methyl)-, (6S-(6-alpha(2S*,3S*),8-beta(R*), beta(R*),9-bera,11-alpha))-
5-Hydroxy-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid
5-hydroxy-2-[[(2S,3R,5R,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid

2D Structure

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2D Structure of 3-Hydroxycezomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8391 83.91%
Caco-2 - 0.7998 79.98%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6415 64.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9110 91.10%
P-glycoprotein inhibitior - 0.6716 67.16%
P-glycoprotein substrate + 0.6153 61.53%
CYP3A4 substrate + 0.6755 67.55%
CYP2C9 substrate + 0.8134 81.34%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.6191 61.91%
CYP2C9 inhibition - 0.8968 89.68%
CYP2C19 inhibition - 0.7903 79.03%
CYP2D6 inhibition - 0.9329 93.29%
CYP1A2 inhibition - 0.7085 70.85%
CYP2C8 inhibition + 0.6714 67.14%
CYP inhibitory promiscuity - 0.6480 64.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6353 63.53%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.8118 81.18%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6458 64.58%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5149 51.49%
skin sensitisation - 0.8701 87.01%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9230 92.30%
Acute Oral Toxicity (c) III 0.5696 56.96%
Estrogen receptor binding + 0.7993 79.93%
Androgen receptor binding + 0.7544 75.44%
Thyroid receptor binding + 0.5954 59.54%
Glucocorticoid receptor binding + 0.8103 81.03%
Aromatase binding + 0.6678 66.78%
PPAR gamma + 0.6135 61.35%
Honey bee toxicity - 0.8552 85.52%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9439 94.39%

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 97.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.27% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.85% 99.23%
CHEMBL2581 P07339 Cathepsin D 95.52% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.44% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.71% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.75% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.53% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.42% 93.56%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.10% 88.84%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.72% 94.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.36% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.98% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.94% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.45% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.07% 89.00%

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 128567
LOTUS LTS0017614
wikiData Q82878479