NP-MRD: Showing NP-Card for Sarcglabtene A (NP0351330)

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Record Information

Version

2.0

Created at

2025-07-21 06:45:48 UTC

Updated at

2025-09-03 03:35:12 UTC

NP-MRD ID

NP0351330

Natural Product DOI

https://doi.org/10.57994/4351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarcglabtene A

Description

Based on a literature review very few articles have been published on Sarcglabtene A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01242323562D          

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M  END


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M  END
> <DATABASE_ID>
NP0351330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C3=C(C[C@@]4(CC(=O)OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=CC(=O)[C@@]14[H])[C@H]1C[C@H]1[C@]3(C)[C@@H](O)C1=C2[C@@](C)(C[C@@]2(O1)[C@H]1C[C@H]1[C@]1(C)[C@@H](O)C(=O)\C(C=C21)=C(\C)C(=O)OC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C51H60O12/c1-23(2)12-11-13-24(3)14-15-26-16-33(52)38-36-37-29(20-50(38,42(26)55)21-35(53)60-8)28-17-30(28)49(37,7)44(57)41-39(36)47(5,46(59)62-10)22-51(63-41)32-19-31(32)48(6)34(51)18-27(40(54)43(48)56)25(4)45(58)61-9/h12,14,16,18,28,30-32,36,38,43-44,56-57H,11,13,15,17,19-22H2,1-10H3/b24-14+,27-25-/t28-,30-,31-,32+,36+,38+,43+,44+,47-,48+,49+,50+,51-/m1/s1

> <INCHI_KEY>
BTZQPWGCGXXMJM-IJICLRHLSA-N

> <FORMULA>
C51H60O12

> <MOLECULAR_WEIGHT>
865.029

> <EXACT_MASS>
864.408477372

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
93.70860393161365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1aR,1bS,2R,2'S,4Z,4'R,5'S,6R,6'R,6aS,11'R,13'R,14'S,19'S)-17'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,6'-dihydroxy-4-(1-methoxy-1-oxopropan-2-ylidene)-19'-(2-methoxy-2-oxoethyl)-1b,5',11'-trimethyl-3,15',18'-trioxo-1a,1b,2,3,4,6a-hexahydro-1H-8'-oxaspiro[cyclopropa[a]indene-6,9'-hexacyclo[11.7.1.0^{2,4}.0^{5,21}.0^{7,12}.0^{14,19}]henicosane]-1'(21'),7'(12'),16'-triene-11'-carboxylate

> <JCHEM_LOGP>
4.874935664333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.504277756172073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.751288263137997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.502453957131672

> <JCHEM_POLAR_SURFACE_AREA>
179.8

> <JCHEM_REFRACTIVITY>
236.12010000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1aR,1bS,2R,2'S,4Z,4'R,5'S,6R,6'R,6aS,11'R,13'R,14'S,19'S)-17'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,6'-dihydroxy-4-(1-methoxy-1-oxopropan-2-ylidene)-19'-(2-methoxy-2-oxoethyl)-1b,5',11'-trimethyl-3,15',18'-trioxo-1,1a,2,6a-tetrahydro-8'-oxaspiro[cyclopropa[a]indene-6,9'-hexacyclo[11.7.1.0^{2,4}.0^{5,21}.0^{7,12}.0^{14,19}]henicosane]-1'(21'),7'(12'),16'-triene-11'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-23         0                                  
HETATM    1  C   UNK     0      10.217  -1.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.258  -2.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.178  -3.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.590  -5.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.081  -5.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.492  -7.011   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.412  -8.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.983  -7.397   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.394  -8.881   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.885  -9.267   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.062  -6.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.547  -1.193   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.568  -0.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.028  -1.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.800  -2.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.502  -2.142   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.136  -2.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.673  -1.384   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.169  -1.051   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.706   0.418   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.713  -0.249   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.609  -3.054   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.068  -4.392   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.702  -5.103   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.554  -3.570   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       0.938  -4.583   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       2.091  -3.562   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -0.250  -5.562   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.693  -5.023   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.946  -3.504   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.389  -2.964   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.577  -3.943   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.020  -3.404   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.208  -4.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.651  -3.844   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.839  -4.823   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.281  -4.284   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.470  -5.263   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.535  -2.765   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.274  -1.885   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.758  -2.524   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.684  -3.064   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.873  -2.084   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.881  -6.002   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.439  -6.541   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.185  -8.060   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.373  -9.040   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.119 -10.559   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.258  -8.600   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.004  -7.081   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.446  -7.621   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.635  -6.641   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.367  -5.219   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.733  -4.509   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.299  -6.758   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.598  -7.586   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.933  -7.469   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.548  -8.960   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.860 -10.338   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.010  -9.053   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.138  -8.428   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.749  -2.945   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.828  -1.847   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.160  -4.429   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.651  -4.815   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   62                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   64                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   12   13   15                                                  
CONECT   15   14    3   16   54                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   22   23                                             
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17                                                            
CONECT   23   17   24   53                                                  
CONECT   24   23   25   26   52                                             
CONECT   25   24                                                            
CONECT   26   24   27   28   42                                             
CONECT   27   26                                                            
CONECT   28   26   29   45   50                                             
CONECT   29   28   30   44                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33                                                            
CONECT   41   30   42                                                       
CONECT   42   41   26   43                                                  
CONECT   43   42                                                            
CONECT   44   29                                                            
CONECT   45   28   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   28   51                                                       
CONECT   51   50   52   60                                                  
CONECT   52   51   24   57                                                  
CONECT   53   23   54   55                                                  
CONECT   54   53   15                                                       
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   52   58   61                                             
CONECT   58   57   59   60                                                  
CONECT   59   58   60                                                       
CONECT   60   59   51   58                                                  
CONECT   61   57                                                            
CONECT   62    2   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    5   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₆₀O₁₂

Average Mass

865.0290 Da

Monoisotopic Mass

864.40848 Da

IUPAC Name

methyl (1aR,1bS,2R,2'S,4Z,4'R,5'S,6R,6'R,6aS,11'R,13'R,14'S,19'S)-17'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,6'-dihydroxy-4-(1-methoxy-1-oxopropan-2-ylidene)-19'-(2-methoxy-2-oxoethyl)-1b,5',11'-trimethyl-3,15',18'-trioxo-1a,1b,2,3,4,6a-hexahydro-1H-8'-oxaspiro[cyclopropa[a]indene-6,9'-hexacyclo[11.7.1.0^{2,4}.0^{5,21}.0^{7,12}.0^{14,19}]henicosane]-1'(21'),7'(12'),16'-triene-11'-carboxylate

Traditional Name

methyl (1aR,1bS,2R,2'S,4Z,4'R,5'S,6R,6'R,6aS,11'R,13'R,14'S,19'S)-17'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,6'-dihydroxy-4-(1-methoxy-1-oxopropan-2-ylidene)-19'-(2-methoxy-2-oxoethyl)-1b,5',11'-trimethyl-3,15',18'-trioxo-1,1a,2,6a-tetrahydro-8'-oxaspiro[cyclopropa[a]indene-6,9'-hexacyclo[11.7.1.0^{2,4}.0^{5,21}.0^{7,12}.0^{14,19}]henicosane]-1'(21'),7'(12'),16'-triene-11'-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12C3=C(C[C@@]4(CC(=O)OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=CC(=O)[C@@]14[H])[C@H]1C[C@H]1[C@]3(C)[C@@H](O)C1=C2[C@@](C)(C[C@@]2(O1)[C@H]1C[C@H]1[C@]1(C)[C@@H](O)C(=O)\C(C=C21)=C(\C)C(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C51H60O12/c1-23(2)12-11-13-24(3)14-15-26-16-33(52)38-36-37-29(20-50(38,42(26)55)21-35(53)60-8)28-17-30(28)49(37,7)44(57)41-39(36)47(5,46(59)62-10)22-51(63-41)32-19-31(32)48(6)34(51)18-27(40(54)43(48)56)25(4)45(58)61-9/h12,14,16,18,28,30-32,36,38,43-44,56-57H,11,13,15,17,19-22H2,1-10H3/b24-14+,27-25-/t28-,30-,31-,32+,36+,38+,43+,44+,47-,48+,49+,50+,51-/m1/s1

InChI Key

BTZQPWGCGXXMJM-IJICLRHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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
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
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
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_DEPT 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
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

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	4.87	ChemAxon
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	179.8 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	236.12 m³·mol⁻¹	ChemAxon
Polarizability	93.71 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Showing NP-Card for Sarcglabtene A (NP0351330)

MOL for NP0351330 (Sarcglabtene A)

3D MOL for NP0351330 (Sarcglabtene A)

3D SDF for NP0351330 (Sarcglabtene A)

3D-SDF for NP0351330 (Sarcglabtene A)

PDB for NP0351330 (Sarcglabtene A)

3D PDB for NP0351330 (Sarcglabtene A)

SMILES for NP0351330 (Sarcglabtene A)

INCHI for NP0351330 (Sarcglabtene A)

Structure for NP0351330 (Sarcglabtene A)

3D Structure for NP0351330 (Sarcglabtene A)