NP-MRD: Showing NP-Card for Sarcglabtene F (NP0351335)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-07-21 07:26:32 UTC

Updated at

2025-09-03 03:35:37 UTC

NP-MRD ID

NP0351335

Natural Product DOI

https://doi.org/10.57994/4356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarcglabtene F

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01252300372D          

 32 37  0  0  1  0            999 V2000
    4.1479   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    1.0470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2045    1.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0288    1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    1.6401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5959    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2366   -0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    1.8483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7443    2.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6922    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    3.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5891    3.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    4.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2505    4.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    4.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    5.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  3  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 15 27  1  0  0  0  0
 12 27  1  1  0  0  0
 11 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END


  Mrv2104 01252300372D          

 32 37  0  0  1  0            999 V2000
    4.1479   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    1.0470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2045    1.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0288    1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    1.6401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5959    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2366   -0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    1.8483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7443    2.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6922    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    3.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5891    3.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    4.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2505    4.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    4.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    5.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    2.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  3  5  1  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 15 27  1  0  0  0  0
 12 27  1  1  0  0  0
 11 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C[C@@]2([H])CC=C(C)C2(C)C)O[C@H]2[C@@]3(C)[C@@H]4C[C@@H]4C(=C)[C@]3([H])CC3=C(C)C(=O)O[C@]23O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O4/c1-12-7-8-15(23(12,4)5)9-20-27-22-24(6)17(13(2)16-10-19(16)24)11-18-14(3)21(26)29-25(18,22)28-20/h7,15-17,19-20,22H,2,8-11H2,1,3-6H3/t15-,16-,17+,19-,20+,22+,24-,25+/m1/s1

> <INCHI_KEY>
CNPNKWMPEOMGMC-NSUDJLMDSA-N

> <FORMULA>
C25H32O4

> <MOLECULAR_WEIGHT>
396.527

> <EXACT_MASS>
396.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.39868776798984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4S,6S,12S,14S,16R)-1,9-dimethyl-13-methylidene-4-{[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl}-3,5,7-trioxapentacyclo[10.4.0.0^{2,6}.0^{6,10}.0^{14,16}]hexadec-9-en-8-one

> <JCHEM_LOGP>
5.163572366333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.169014415919713

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
110.3198

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6S,12S,14S,16R)-1,9-dimethyl-13-methylidene-4-{[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl}-3,5,7-trioxapentacyclo[10.4.0.0^{2,6}.0^{6,10}.0^{14,16}]hexadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-23         0                                  
HETATM    1  C   UNK     0       7.743  -0.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.485   0.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.562   1.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.848   3.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.387   3.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.330   3.062   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.712   4.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.106   1.538   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       6.042  -0.001   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       4.674   0.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.467   1.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.691   3.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.123   4.018   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.025   5.555   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.534   5.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.966   7.369   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.443   7.593   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       2.334   8.849   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       0.366   6.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.014   7.177   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.790   8.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.890   9.777   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.729   8.957   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.647  10.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.002   9.824   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       2.000   6.081   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0       2.709   4.636   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.948   1.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.264   0.290   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.234   3.034   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.311   4.134   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.289   3.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    3                                                       
CONECT    6    4    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   27   31                                             
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26   27                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   15                                                            
CONECT   27   15   12                                                       
CONECT   28   11   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   12                                                       
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₄

Average Mass

396.5270 Da

Monoisotopic Mass

396.23006 Da

IUPAC Name

(1S,2S,4S,6S,12S,14S,16R)-1,9-dimethyl-13-methylidene-4-{[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl}-3,5,7-trioxapentacyclo[10.4.0.0^{2,6}.0^{6,10}.0^{14,16}]hexadec-9-en-8-one

Traditional Name

(1S,2S,4S,6S,12S,14S,16R)-1,9-dimethyl-13-methylidene-4-{[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl}-3,5,7-trioxapentacyclo[10.4.0.0^{2,6}.0^{6,10}.0^{14,16}]hexadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[C@@]2([H])CC=C(C)C2(C)C)O[C@H]2[C@@]3(C)[C@@H]4C[C@@H]4C(=C)[C@]3([H])CC3=C(C)C(=O)O[C@]23O1

InChI Identifier

InChI=1S/C25H32O4/c1-12-7-8-15(23(12,4)5)9-20-27-22-24(6)17(13(2)16-10-19(16)24)11-18-14(3)21(26)29-25(18,22)28-20/h7,15-17,19-20,22H,2,8-11H2,1,3-6H3/t15-,16-,17+,19-,20+,22+,24-,25+/m1/s1

InChI Key

CNPNKWMPEOMGMC-NSUDJLMDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	zhangdanyang97@163.com	中国药科大学	Danyang Zhang	2025-07-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcandra Sarcandra glabra		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	5.16	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	110.32 m³·mol⁻¹	ChemAxon
Polarizability	45.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Showing NP-Card for Sarcglabtene F (NP0351335)

MOL for NP0351335 (Sarcglabtene F)

3D MOL for NP0351335 (Sarcglabtene F)

3D SDF for NP0351335 (Sarcglabtene F)

3D-SDF for NP0351335 (Sarcglabtene F)

PDB for NP0351335 (Sarcglabtene F)

3D PDB for NP0351335 (Sarcglabtene F)

SMILES for NP0351335 (Sarcglabtene F)

INCHI for NP0351335 (Sarcglabtene F)

Structure for NP0351335 (Sarcglabtene F)

3D Structure for NP0351335 (Sarcglabtene F)