NP-MRD: Showing NP-Card for Angelidiol (NP0141150)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:13:33 UTC

Updated at

2022-06-29 22:13:33 UTC

NP-MRD ID

NP0141150

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Angelidiol

Description

Angelidiol belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. It was first documented in 2022 (PMID: 35868852). Based on a literature review a significant number of articles have been published on Angelidiol (PMID: 35868851) (PMID: 35868850) (PMID: 35868849) (PMID: 35868848) (PMID: 35868844) (PMID: 35868847).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.9543   -1.1065    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319   -0.5354    0.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0769   -1.5661   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    0.5539   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    0.9948   -1.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.0110   -0.0984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3681   -1.0145    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -0.1163    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.1189    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    2.1638    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.0067    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    0.7508    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.5949    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -0.6712   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -1.6886   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -2.8297   -0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.4917   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -0.3072    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    1.0497    0.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -1.3164    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -2.0947    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.3896    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -1.4158   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8520    0.2115    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    1.4128    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    1.9211   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.3658   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.4232    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -1.7912   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.1527    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    2.8216    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    1.4338    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -0.7838   -0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 19  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 18  2  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  2  0
 19  6  1  0
 13 12  1  0
 18  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  6
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 14 33  1  0
 13 32  1  0
M  END

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       7.330  -2.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.450  -1.543   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.807  -0.815   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.719   1.616   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.062  -0.587   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.289  -1.848   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.952   0.578   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   19                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄O₅

Average Mass

262.2610 Da

Monoisotopic Mass

262.08412 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@](O)(CO)[C@@H]1CC2=C(O1)C=CC1=C2OC(=O)C=C1

InChI Identifier

InChI=1S/C14H14O5/c1-14(17,7-15)11-6-9-10(18-11)4-2-8-3-5-12(16)19-13(8)9/h2-5,11,15,17H,6-7H2,1H3/t11-,14+/m0/s1

InChI Key

QWQZTILKTKQJTA-SMDDNHRTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Tertiary alcohol
Heteroaromatic compound
1,2-diol
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114545119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134715205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Roland D, Powell C, Lloyd A, Trubey R, Tume L, Sefton G, Huang C, Taiyari K, Strange H, Jacob N, Thomas-Jones E, Hood K, Allen D: Paediatric early warning systems: not a simple answer to a complex question. Arch Dis Child. 2022 Jul 22. pii: archdischild-2022-323951. doi: 10.1136/archdischild-2022-323951. [PubMed:35868852 ]
Liu SH, Xiao Z, Mishra SK, Mitchell JC, Smith JC, Quarles LD, Petridis L: Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to alpha-Klotho. J Chem Inf Model. 2022 Aug 8;62(15):3627-3637. doi: 10.1021/acs.jcim.2c00633. Epub 2022 Jul 22. [PubMed:35868851 ]
Manojlovich M, Krein SL: We don't talk about communication: why technology alone cannot save clinically deteriorating patients. BMJ Qual Saf. 2022 Jul 22. pii: bmjqs-2022-014798. doi: 10.1136/bmjqs-2022-014798. [PubMed:35868850 ]
Torr B, Jones C, Choi S, Allen S, Kavanaugh G, Hamill M, Garrett A, MacMahon S, Loong L, Reay A, Yuan L, Valganon Petrizan M, Monson K, Perry N, Fallowfield L, Jenkins V, Gold R, Taylor A, Gabe R, Wiggins J, Lucassen A, Manchanda R, Gandhi A, George A, Hubank M, Kemp Z, Evans DG, Bremner S, Turnbull C: A digital pathway for genetic testing in UK NHS patients with cancer: BRCA-DIRECT randomised study internal pilot. J Med Genet. 2022 Jul 22. pii: jmg-2022-108655. doi: 10.1136/jmg-2022-108655. [PubMed:35868849 ]
Cafferkey J, Serebriakoff P, de Wit K, Horner DE, Reed MJ: Pulmonary embolism diagnosis: clinical assessment at the front door. Emerg Med J. 2022 Jul 22. pii: emermed-2021-212000. doi: 10.1136/emermed-2021-212000. [PubMed:35868848 ]
Kassis EB, Hu S, Lu M, Johnson A, Bose S, Schaefer MS, Talmor D, Lehman LH, Shahn Z: Titration of Ventilator Settings to Target Driving Pressure and Mechanical Power. Respir Care. 2022 Jul 22. pii: respcare.10258. doi: 10.4187/respcare.10258. [PubMed:35868844 ]
Toussaint M, Wijkstra PJ, McKim D, Benditt J, Winck JC, Nasilowski J, Borel JC: Building a home ventilation programme: population, equipment, delivery and cost. Thorax. 2022 Jul 22. pii: thoraxjnl-2021-218410. doi: 10.1136/thoraxjnl-2021-218410. [PubMed:35868847 ]
Furer V, Eviatar T, Freund T, Peleg H, Paran D, Levartovsky D, Kaufman I, Broyde A, Elalouf O, Polachek A, Feld J, Haddad A, Gazitt T, Elias M, Higazi N, Kharouf F, Gertel S, Pel S, Nevo S, Hagin D, Zisman D, Elkayam O: Immunogenicity induced by two and three doses of the BNT162b2 mRNA vaccine in patients with autoimmune inflammatory rheumatic diseases and immunocompetent controls: a longitudinal multicentre study. Ann Rheum Dis. 2022 Nov;81(11):1594-1602. doi: 10.1136/ard-2022-222550. Epub 2022 Jul 22. [PubMed:35868846 ]
Kozycki CT, Kodati S, Huryn L, Wang H, Warner BM, Jani P, Hammoud D, Abu-Asab MS, Jittayasothorn Y, Mattapallil MJ, Tsai WL, Ullah E, Zhou P, Tian X, Soldatos A, Moutsopoulos N, Kao-Hsieh M, Heller T, Cowen EW, Lee CR, Toro C, Kalsi S, Khavandgar Z, Baer A, Beach M, Long Priel D, Nehrebecky M, Rosenzweig S, Romeo T, Deuitch N, Brenchley L, Pelayo E, Zein W, Sen N, Yang AH, Farley G, Sweetser DA, Briere L, Yang J, de Oliveira Poswar F, Schwartz IVD, Silva Alves T, Dusser P, Kone-Paut I, Touitou I, Titah SM, van Hagen PM, van Wijck RTA, van der Spek PJ, Yano H, Benneche A, Apalset EM, Jansson RW, Caspi RR, Kuhns DB, Gadina M, Takada H, Ida H, Nishikomori R, Verrecchia E, Sangiorgi E, Manna R, Brooks BP, Sobrin L, Hufnagel RB, Beck D, Shao F, Ombrello AK, Aksentijevich I, Kastner DL: Gain-of-function mutations in ALPK1 cause an NF-kappaB-mediated autoinflammatory disease: functional assessment, clinical phenotyping and disease course of patients with ROSAH syndrome. Ann Rheum Dis. 2022 Oct;81(10):1453-1464. doi: 10.1136/annrheumdis-2022-222629. Epub 2022 Jul 22. [PubMed:35868845 ]
Barah M, Kilambi V, Friedewald J, Mehrotra S: Implications of Accumulated Cold Time for US Kidney Transplantation Offer Acceptance. Clin J Am Soc Nephrol. 2022 Jul 22. pii: CJN.01600222. doi: 10.2215/CJN.01600222. [PubMed:35868843 ]

Showing NP-Card for Angelidiol (NP0141150)

MOL for NP0141150 (Angelidiol)

3D MOL for NP0141150 (Angelidiol)

3D SDF for NP0141150 (Angelidiol)

3D-SDF for NP0141150 (Angelidiol)

PDB for NP0141150 (Angelidiol)

3D PDB for NP0141150 (Angelidiol)

SMILES for NP0141150 (Angelidiol)

INCHI for NP0141150 (Angelidiol)

Structure for NP0141150 (Angelidiol)

3D Structure for NP0141150 (Angelidiol)