NP-MRD: Showing NP-Card for Mayankurzii D (NP0351535)

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Record Information

Version

2.0

Created at

2025-09-11 06:54:07 UTC

Updated at

2025-09-13 00:07:54 UTC

NP-MRD ID

NP0351535

Natural Product DOI

https://doi.org/10.57994/4582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mayankurzii D

Description

Mayankurzii D was first documented in 2025 (PMID: 40876498). Based on a literature review very few articles have been published on Mayankurzii D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03182300052D          

 24 26  0  0  0  0            999 V2000
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(O)CC1=C(O)C=C2OC=CC2=C1CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H22O3/c1-14(2)19(22)12-18-16(9-8-15-6-4-3-5-7-15)17-10-11-24-21(17)13-20(18)23/h3-7,10-11,13,19,22-23H,1,8-9,12H2,2H3

> <INCHI_KEY>
NASFFSOWOYHXSU-UHFFFAOYNA-N

> <FORMULA>
C21H22O3

> <MOLECULAR_WEIGHT>
322.404

> <EXACT_MASS>
322.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96431308029952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxy-3-methylbut-3-en-1-yl)-4-(2-phenylethyl)-1-benzofuran-6-ol

> <JCHEM_LOGP>
4.920856189666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.528383352407303

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206117745690488

> <JCHEM_PKA_STRONGEST_BASIC>
-2.816765582622371

> <JCHEM_POLAR_SURFACE_AREA>
53.6

> <JCHEM_REFRACTIVITY>
95.90400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-hydroxy-3-methylbut-3-en-1-yl)-4-(2-phenylethyl)-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-23         0                                  
HETATM    1  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.925   2.073   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.257   9.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.257  10.543   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590  11.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   12    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₃

Average Mass

322.4040 Da

Monoisotopic Mass

322.15689 Da

IUPAC Name

5-(2-hydroxy-3-methylbut-3-en-1-yl)-4-(2-phenylethyl)-1-benzofuran-6-ol

Traditional Name

5-(2-hydroxy-3-methylbut-3-en-1-yl)-4-(2-phenylethyl)-1-benzofuran-6-ol

CAS Registry Number

Not Available

SMILES

CC(=C)C(O)CC1=C(O)C=C2OC=CC2=C1CCC1=CC=CC=C1

InChI Identifier

InChI=1/C21H22O3/c1-14(2)19(22)12-18-16(9-8-15-6-4-3-5-7-15)17-10-11-24-21(17)13-20(18)23/h3-7,10-11,13,19,22-23H,1,8-9,12H2,2H3

InChI Key

NASFFSOWOYHXSU-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.0 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, CD₃OD, simulated)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, CD₃OD, simulated)	3010084138@qq.com	Yunnan University	Yan-Zi Ma	2025-09-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Macaranga kurzii		Not Available

Chemical Taxonomy

Classification

Not classified

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
logP	4.92	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.9 m³·mol⁻¹	ChemAxon
Polarizability	35.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma YZ, Zhang DC, Yang L, Wu XW, Li B, Zeb MA, Kong YL, Zhou XM, Xiao WL, Zheng CB, Li XL: Eight previously undescribed flavonoids and four previously undescribed bibenzyls from Macaranga kurzii and their potential antiviral activities. Phytochemistry. 2025 Aug 27;241:114654. doi: 10.1016/j.phytochem.2025.114654. [PubMed:40876498 ]
DOI: 10.1016/j.phytochem.2025.114654

Showing NP-Card for Mayankurzii D (NP0351535)

MOL for NP0351535 (Mayankurzii D)

3D MOL for NP0351535 (Mayankurzii D)

3D SDF for NP0351535 (Mayankurzii D)

3D-SDF for NP0351535 (Mayankurzii D)

PDB for NP0351535 (Mayankurzii D)

3D PDB for NP0351535 (Mayankurzii D)

SMILES for NP0351535 (Mayankurzii D)

INCHI for NP0351535 (Mayankurzii D)

Structure for NP0351535 (Mayankurzii D)

3D Structure for NP0351535 (Mayankurzii D)