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2-[2-Hydroxy-6-[[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-methoxy-5-(5-methoxy-6-methyloxan-2-yl)oxy-3,5-dimethyloxan-2-yl]propanoic acid

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 0fc03ca0-cd1d-499f-962f-ba40e4bb8c80
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name 2-[2-hydroxy-6-[[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-methoxy-5-(5-methoxy-6-methyloxan-2-yl)oxy-3,5-dimethyloxan-2-yl]propanoic acid
SMILES (Canonical) CC1C(OC(C(C1OC)C)(C)O)C2CCC(O2)C3CCC(O3)C4(C(C(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)(C)OC7CCC(C(O7)C)OC)OC)C)C)OC)C
SMILES (Isomeric) CC1C(OC(C(C1OC)C)(C)O)C2CCC(O2)C3CCC(O3)C4(C(C(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)(C)OC7CCC(C(O7)C)OC)OC)C)C)OC)C
InChI InChI=1S/C49H84O17/c1-24-40(56-13)26(3)47(10,52)65-41(24)35-17-16-33(60-35)34-18-20-37(61-34)46(9)43(58-15)28(5)49(66-46)25(2)36(55-12)22-31(62-49)23-38-45(8,64-39-21-19-32(54-11)30(7)59-39)42(57-14)27(4)48(53,63-38)29(6)44(50)51/h24-43,52-53H,16-23H2,1-15H3,(H,50,51)
InChI Key IBYYDBPHSZNNHJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H84O17
Molecular Weight 945.20 g/mol
Exact Mass 944.57085121 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 16
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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CP 82009
CP 82,009
Septamycin, 27-methoxy-, (27S)-
2-[2-Hydroxy-6-[[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-methoxy-5-(5-methoxy-6-methyloxan-2-yl)oxy-3,5-dimethyloxan-2-yl]propanoic acid
CP-82009
CP-82,009

2D Structure

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2D Structure of 2-[2-Hydroxy-6-[[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4-methoxy-5-(5-methoxy-6-methyloxan-2-yl)oxy-3,5-dimethyloxan-2-yl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6623 66.23%
Caco-2 - 0.8731 87.31%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7880 78.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.8835 88.35%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7944 79.44%
P-glycoprotein inhibitior + 0.7659 76.59%
P-glycoprotein substrate + 0.7287 72.87%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 0.5913 59.13%
CYP2D6 substrate - 0.8870 88.70%
CYP3A4 inhibition - 0.8871 88.71%
CYP2C9 inhibition - 0.8637 86.37%
CYP2C19 inhibition - 0.8742 87.42%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.9350 93.50%
CYP2C8 inhibition + 0.7218 72.18%
CYP inhibitory promiscuity - 0.8356 83.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6132 61.32%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.6833 68.33%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.5508 55.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7584 75.84%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6074 60.74%
skin sensitisation - 0.9121 91.21%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6925 69.25%
Acute Oral Toxicity (c) I 0.7073 70.73%
Estrogen receptor binding + 0.7422 74.22%
Androgen receptor binding + 0.7603 76.03%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8147 81.47%
Aromatase binding + 0.6449 64.49%
PPAR gamma + 0.7893 78.93%
Honey bee toxicity - 0.6450 64.50%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7779 77.79%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.95% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.94% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.64% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 90.49% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.22% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.09% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.22% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.96% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.55% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.28% 97.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.88% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 85.10% 92.98%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.78% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.14% 91.24%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.70% 97.28%
CHEMBL2581 P07339 Cathepsin D 82.35% 98.95%
CHEMBL206 P03372 Estrogen receptor alpha 82.32% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.12% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 81.05% 97.79%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.00% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.89% 95.89%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 80.70% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.16% 99.17%

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 3081727
LOTUS LTS0044108
wikiData Q104168604