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Showing NP-Card for Callyspongenol A (NP0079822)

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Record Information
Version1.0
Created at2022-04-29 00:52:58 UTC
Updated at2022-04-29 00:52:58 UTC
NP-MRD IDNP0079822
Secondary Accession NumbersNone
Natural Product Identification
Common NameCallyspongenol A
DescriptionEthanol, also known as alcohol or 1-hydroxyethane, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Ethanol is a drug which is used for therapeutic neurolysis of nerves or ganglia for the relief of intractable chronic pain in such conditions as inoperable cancer and trigeminal neuralgia (tic douloureux), in patients for whom neurosurgical procedures are contraindicated. Ethanol exists in all living species, ranging from bacteria to plants to humans. In humans, ethanol is involved in the disulfiram action pathway. Ethanol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Callyspongenol A is found in Callyspongia sp. It was first documented in 2021 (PMID: 34607126). Based on a literature review a significant number of articles have been published on Ethanol (PMID: 34607144) (PMID: 34606947) (PMID: 34606923) (PMID: 34606534) (PMID: 34606271) (PMID: 34605842).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0079822 (Callyspongenol A)


  Mrv1652309032023522D          

  3  2  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
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3D MOL for NP0079822 (Callyspongenol A)

HMDB0000108
     RDKit          3D
Ethanol
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.8034    0.3145    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.5712    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.1113   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    1.2562   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    0.4807    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -0.1698   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.3759   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.1265    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.0806   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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3D SDF for NP0079822 (Callyspongenol A)


  Mrv1652309032023522D          

  3  2  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

> <INCHI_KEY>
LFQSCWFLJHTTHZ-UHFFFAOYSA-N

> <FORMULA>
C2H6O

> <MOLECULAR_WEIGHT>
46.0684

> <EXACT_MASS>
46.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.303762677439426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.1617691140000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.47061524791562

> <JCHEM_PKA_STRONGEST_BASIC>
-2.155552890561707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
13.0099

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0079822 (Callyspongenol A)

HMDB0000108
     RDKit          3D
Ethanol
  9  8  0  0  0  0  0  0  0  0999 V2000
    0.8034    0.3145    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -0.5712    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    0.1113   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    1.2562   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    0.4807    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -0.1698   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.3759   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627   -1.1265    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.0806   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
M  END
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PDB for NP0079822 (Callyspongenol A)

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  O   UNK     0       3.907  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.241   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.574  -0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for NP0079822 (Callyspongenol A)

COMPND    HMDB0000108
HETATM    1  C1  UNL     1       0.803   0.315   0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.405  -0.571   0.001  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.597   0.111  -0.131  1.00  0.00           O  
HETATM    4  H1  UNL     1       0.648   1.256  -0.521  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.115   0.481   1.093  1.00  0.00           H  
HETATM    6  H3  UNL     1       1.698  -0.170  -0.449  1.00  0.00           H  
HETATM    7  H4  UNL     1      -0.290  -1.376  -0.770  1.00  0.00           H  
HETATM    8  H5  UNL     1      -0.463  -1.127   0.977  1.00  0.00           H  
HETATM    9  H6  UNL     1      -1.510   1.081  -0.231  1.00  0.00           H  
CONECT    1    2    4    5    6
CONECT    2    3    7    8
CONECT    3    9
END
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SMILES for NP0079822 (Callyspongenol A)

CCO
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INCHI for NP0079822 (Callyspongenol A)

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
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View in JSmol
Synonyms
ValueSource
1-HydroxyethaneChEBI
[CH2Me(OH)]ChEBI
[OEtH]ChEBI
AlcoholChEBI
Alcohol etilicoChEBI
Alcool ethyliqueChEBI
AlkoholChEBI
AethanolChEBI
AethylalkoholChEBI
C2H5OHChEBI
Dehydrated ethanolChEBI
EtanolChEBI
Ethyl alcoholChEBI
EtOHChEBI
HydroxyethaneChEBI
MethylcarbinolChEBI
Spiritus viniChEBI
Anhydrous ethanolKegg
Absolute alcoholHMDB
Absolute ethanolHMDB
Absolute ethyl alcoholHMDB
Alcare hand degermerHMDB
AlcoholsHMDB
Alcool etilicoHMDB
AlgrainHMDB
Alkoholu etylowegoHMDB
AnhydrolHMDB
Anhydrous alcoholHMDB
Cologne spiritHMDB
Cologne spiritsHMDB
Dehydrated alcoholHMDB
Denatured alcoholHMDB
Denatured ethanolHMDB
Desinfektol elHMDB
Diluted alcoholHMDB
Distilled spiritsHMDB
Ethanol 200 proofHMDB
Ethanol solutionHMDB
EthicapHMDB
Ethyl alcHMDB
Ethyl alcohol anhydrousHMDB
Ethyl alcohol in alcoholic beveragesHMDB
Ethyl alcohol uspHMDB
Ethyl hydrateHMDB
Ethyl hydroxideHMDB
Fermentation alcoholHMDB
Grain alcoholHMDB
HinetolessHMDB
Infinity pureHMDB
JaysolHMDB
Jaysol SHMDB
LuxHMDB
Molasses alcoholHMDB
Potato alcoholHMDB
Punctilious ethyl alcoholHMDB
PyroHMDB
Silent spiritHMDB
SpiritHMDB
Spirits OF wineHMDB
SpirtHMDB
SynasolHMDB
TecsolHMDB
Tecsol CHMDB
ThanolHMDB
Undenatured ethanolHMDB
Alcohol, absoluteHMDB
Alcohol, ethylHMDB
Alcohol, grainHMDB
Chemical FormulaC2H6O
Average Mass46.0684 Da
Monoisotopic Mass46.04186 Da
IUPAC Nameethanol
Traditional Nameethyl alcohol
CAS Registry NumberNot Available
SMILES
CCO
InChI Identifier
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChI KeyLFQSCWFLJHTTHZ-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Callyspongia sp.-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.4ALOGPS
logP-0.16ChemAxon
logS1.1ALOGPS
pKa (Strongest Acidic)16.47ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.01 m³·mol⁻¹ChemAxon
Polarizability5.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000108
DrugBank IDDB00898
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000753
KNApSAcK IDC00019560
Chemspider ID682
KEGG Compound IDC00469
BioCyc IDETOH
BiGG ID35062
Wikipedia LinkEthanol
METLIN ID3203
PubChem Compound702
PDB IDNot Available
ChEBI ID16236
Good Scents IDrw1412991
References
General References
  1. Akhtar MS, Mir SR, Said SA, Hossain MA, Ali M: Extraction, isolation and structural characterization of two triterpenoid glycosides from the fruits of Ficusbengalensis. Carbohydr Res. 2021 Sep 28;510:108444. doi: 10.1016/j.carres.2021.108444. [PubMed:34607126 ]
  2. Bas S, Ucak R, Sizmaz M, Hascicek S, Karsidag SH: Perivascular Injections of Botulinum Toxin Type A Versus Low Concentration of Ethanol. J Surg Res. 2022 Jan;269:218-228. doi: 10.1016/j.jss.2021.08.023. Epub 2021 Oct 1. [PubMed:34607144 ]
  3. Asiedu-Gyekye IJ, Arhin E, Arthur SA, N'guessan BB, Amponsah SK: Genotoxicity, nitric oxide level modulation and cardio-protective potential of Kalanchoe Integra Var. Crenata (Andr.) Cuf Leaves in murine models. J Ethnopharmacol. 2022 Jan 30;283:114640. doi: 10.1016/j.jep.2021.114640. Epub 2021 Oct 2. [PubMed:34606947 ]
  4. Ismail KSK, Matano Y, Sakihama Y, Inokuma K, Nambu Y, Hasunuma T, Kondo A: Pretreatment of extruded Napier grass byhydrothermal process with dilute sulfuric acid and fermentation using a cellulose-hydrolyzing and xylose-assimilating yeast for ethanol production. Bioresour Technol. 2022 Jan;343:126071. doi: 10.1016/j.biortech.2021.126071. Epub 2021 Oct 1. [PubMed:34606923 ]
  5. Zhang G, Yan X, Xia J, Zhao J, Ma M, Yu P, Gong D, Zeng Z: Assessment of the effect of ethanol extracts from Cinnamomum camphora seed kernel on intestinal inflammation using simulated gastrointestinal digestion and a Caco-2/RAW264.7 co-culture system. Food Funct. 2021 Oct 4;12(19):9197-9210. doi: 10.1039/d1fo01293b. [PubMed:34606534 ]
  6. Ortiz E, Shezaf JZ, Chang YH, Goncalves TP, Huang KW, Krische MJ: Understanding Halide Counterion Effects in Enantioselective Ruthenium-Catalyzed Carbonyl (alpha-Aryl)allylation: Alkynes as Latent Allenes and Trifluoroethanol-Enhanced Turnover in The Conversion of Ethanol to Higher Alcohols via Hydrogen Auto-transfer. J Am Chem Soc. 2021 Oct 13;143(40):16709-16717. doi: 10.1021/jacs.1c07857. Epub 2021 Oct 4. [PubMed:34606271 ]
  7. Ndugire W, Yan M: Synthesis and solution isomerization of water-soluble Au9 nanoclusters prepared by nuclearity conversion of [Au11(PPh3)8Cl2]Cl. Nanoscale. 2021 Oct 14;13(39):16809-16817. doi: 10.1039/d1nr04401j. [PubMed:34605842 ]
  8. Wang L, Liu F, Qian J, Wu Z, Xiao R: Multi-responsive PNIPAM-PEGDA hydrogel composite. Soft Matter. 2021 Dec 1;17(46):10421-10427. doi: 10.1039/d1sm01178b. [PubMed:34605528 ]
  9. Yu SCH, Hui JW, Li L, Cho CC, Hui EP, Chan SL, Yeo WM: Comparison of Chemoembolization, Radioembolization, and Transarterial Ethanol Ablation for Huge Hepatocellular Carcinoma (>/= 10 cm) in Tumour Response and Long-Term Survival Outcome. Cardiovasc Intervent Radiol. 2022 Feb;45(2):172-181. doi: 10.1007/s00270-021-02777-6. Epub 2021 Oct 3. [PubMed:34604920 ]
  10. Wu Y, Pei C, Tian H, Liu T, Zhang X, Chen S, Xiao Q, Wang X, Gong J: Role of Fe Species of Ni-Based Catalysts for Efficient Low-Temperature Ethanol Steam Reforming. JACS Au. 2021 Aug 10;1(9):1459-1470. doi: 10.1021/jacsau.1c00217. eCollection 2021 Sep 27. [PubMed:34604855 ]