NP-MRD: Showing NP-Card for Mollicellin Z1 (NP0350947)

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Record Information

Version

2.0

Created at

2025-04-14 18:42:34 UTC

Updated at

2025-04-16 00:02:56 UTC

NP-MRD ID

NP0350947

Natural Product DOI

https://doi.org/10.57994/3932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mollicellin Z1

Description

Mollicellin Z1 was first documented in 2023 (PMID: 37566707). Based on a literature review very few articles have been published on Mollicellin Z1.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01252321082D          

 28 30  0  0  0  0            999 V2000
    4.6366    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 19  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
  4 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  2 28  1  0  0  0  0
M  END


  Mrv2104 01252321082D          

 28 30  0  0  0  0            999 V2000
    4.6366    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    1.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    3.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    3.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 19  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
  4 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(C)C2=C(OC(=O)C3=C(C)C=C(O)C(CO)=C3O2)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-10(2)6-7-14-12(4)19-20(13(5)18(14)25)28-22(26)17-11(3)8-16(24)15(9-23)21(17)27-19/h6,8,23-25H,7,9H2,1-5H3

> <INCHI_KEY>
KKWCSCMYINWVOQ-UHFFFAOYSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.428

> <EXACT_MASS>
384.157288493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92776696383575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-5-(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

> <JCHEM_LOGP>
4.856073352333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.651377196374996

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.600988719146333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1599772550963965

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
108.18779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-5-(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-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       8.655   6.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.312   5.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.841   4.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.498   3.175   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.111   2.507   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.723   3.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.594   2.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.937   0.626   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.123   2.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.006   1.534   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.478   1.988   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.607   0.941   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.264  -0.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.078   1.395   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.780   4.083   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.692   4.537   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.909   5.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.566   6.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.380   4.677   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.341   5.881   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.881   5.881   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.549   7.268   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.627   2.128   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.284   0.626   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.413  -0.421   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.099   2.582   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.227   1.534   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.441   4.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19    6   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21                                                            
CONECT   23    4   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    2                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₆

Average Mass

384.4280 Da

Monoisotopic Mass

384.15729 Da

IUPAC Name

6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-5-(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

Traditional Name

6,14-dihydroxy-15-(hydroxymethyl)-4,7,12-trimethyl-5-(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(C)C2=C(OC(=O)C3=C(C)C=C(O)C(CO)=C3O2)C(C)=C1O

InChI Identifier

InChI=1S/C22H24O6/c1-10(2)6-7-14-12(4)19-20(13(5)18(14)25)28-22(26)17-11(3)8-16(24)15(9-23)21(17)27-19/h6,8,23-25H,7,9H2,1-5H3

InChI Key

KKWCSCMYINWVOQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	zhaoxiaoyang21@mails.ucas.ac.cn	Not Available	Not Available	2025-04-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	zhaoxiaoyang21@mails.ucas.ac.cn	Not Available	Not Available	2025-04-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	zhaoxiaoyang21@mails.ucas.ac.cn	Not Available	Not Available	2025-04-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	zhaoxiaoyang21@mails.ucas.ac.cn	Not Available	Not Available	2025-04-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	zhaoxiaoyang21@mails.ucas.ac.cn	Not Available	Not Available	2025-04-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, 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, 700, C2D6OS, simulated)	zhaoxiaoyang21@mails.ucas.ac.cn	South China Sea Institute of Oceanology, Chinese Academy of Sciences	Xiaoyang Zhao	2025-04-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Ovatospora sp. SCSIO SY280D		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	4.86	ChemAxon
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.19 m³·mol⁻¹	ChemAxon
Polarizability	40.93 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	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

DOI: 10.1021/acs.jnatprod.3c00609

Showing NP-Card for Mollicellin Z1 (NP0350947)

MOL for NP0350947 (Mollicellin Z1)

3D MOL for NP0350947 (Mollicellin Z1)

3D SDF for NP0350947 (Mollicellin Z1)

3D-SDF for NP0350947 (Mollicellin Z1)

PDB for NP0350947 (Mollicellin Z1)

3D PDB for NP0350947 (Mollicellin Z1)

SMILES for NP0350947 (Mollicellin Z1)

INCHI for NP0350947 (Mollicellin Z1)

Structure for NP0350947 (Mollicellin Z1)

3D Structure for NP0350947 (Mollicellin Z1)