NP-MRD: Showing NP-Card for Hennadiol (NP0141185)

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Record Information

Version

1.0

Created at

2022-06-29 22:16:29 UTC

Updated at

2022-06-29 22:16:29 UTC

NP-MRD ID

NP0141185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hennadiol

Description

Hennadiol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Hennadiol is found in Celastrus hypoleucus, Ceriops decandra, Cratoxylum arborescens, Cyclolepis genistoides, Daphne oleoides, Elaeodendron croceum, Euphorbia chamaesyce, Euphorbia humifusa, Gymnema sylvestre, Lawsonia inermis, Lydenburgia cassinoides, Monteverdia rigida, Microtropis fokienensis, Monteverdia imbricata, Perrottetia arisanensis, Salacia chinensis, Tolpis webbii and Trichosanthes dioica. It was first documented in 2004 (PMID: 15595411). Based on a literature review a significant number of articles have been published on Hennadiol (PMID: 35868852) (PMID: 35868851) (PMID: 35868850) (PMID: 32598239).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200162D          

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M  END

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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 20 23  1  1  0  0  0
 19 24  1  6  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 14 27  1  6  0  0  0
 11 28  1  6  0  0  0
  5 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
ZNUAKACHFYTNFX-QGTGJCAVSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

$$$$

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       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.518 -10.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.254 -11.118   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.495  -4.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   28                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   25   26                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   20   24                                             
CONECT   20   19    7   21   23                                             
CONECT   21   20   22                                                       
CONECT   22   21    2                                                       
CONECT   23   20                                                            
CONECT   24   19                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
CONECT   27   14                                                            
CONECT   28   11                                                            
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₂

Average Mass

442.7280 Da

Monoisotopic Mass

442.38108 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=C)CO

InChI Identifier

InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1

InChI Key

ZNUAKACHFYTNFX-QGTGJCAVSA-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

Species Name	Source	Reference
Celastrus hypoleucus	LOTUS Database	35616633
Ceriops decandra	LOTUS Database	35616633
Cratoxylum arborescens	LOTUS Database	35616633
Cyclolepis genistoides	LOTUS Database	35616633
Daphne oleoides	LOTUS Database	35616633
Elaeodendron croceum	LOTUS Database	35616633
Euphorbia chamaesyce	LOTUS Database	35616633
Euphorbia humifusa	LOTUS Database	35616633
Gymnema sylvestre	LOTUS Database	35616633
Lawsonia inermis	LOTUS Database	35616633
Lydenburgia cassinoides	LOTUS Database	35616633
Maytenus rigida	LOTUS Database	35616633
Microtropis fokienensis	LOTUS Database	35616633
Monteverdia imbricata	LOTUS Database	35616633
Perrottetia arisanensis	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633
Tolpis webbii	LOTUS Database	35616633
Trichosanthes dioica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

429139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

489919

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 ]
Peyeino JH, Djomkam HLM, Kenmogne SB, Langat MK, Isyaka SM, Tsopgni WDT, Wansi JD, Kamdem Waffo AF, Sewald N, Vardamides JC: First report of compounds from an Ancistrocarpus species: Triterpenoids from A. densispinosus Oliv. (Malvaceae). Nat Prod Res. 2022 Jan;36(1):479-481. doi: 10.1080/14786419.2020.1782408. Epub 2020 Jun 29. [PubMed:32598239 ]
Van Kiem P, Van Minh C, Huong HT, Nam NH, Lee JJ, Kim YH: Pentacyclic triterpenoids from Mallotus apelta. Arch Pharm Res. 2004 Nov;27(11):1109-13. doi: 10.1007/BF02975113. [PubMed:15595411 ]

Showing NP-Card for Hennadiol (NP0141185)

MOL for NP0141185 (Hennadiol)

3D MOL for NP0141185 (Hennadiol)

3D SDF for NP0141185 (Hennadiol)

3D-SDF for NP0141185 (Hennadiol)

PDB for NP0141185 (Hennadiol)

3D PDB for NP0141185 (Hennadiol)

SMILES for NP0141185 (Hennadiol)

INCHI for NP0141185 (Hennadiol)

Structure for NP0141185 (Hennadiol)

3D Structure for NP0141185 (Hennadiol)