NP-MRD: Showing NP-Card for Neocyathin F (NP0332580)

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Record Information

Version

2.0

Created at

2024-02-26 20:00:27 UTC

Updated at

2024-09-03 04:19:40 UTC

NP-MRD ID

NP0332580

Natural Product DOI

https://doi.org/10.57994/1840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neocyathin F

Description

Neocyathin F belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Neocyathin F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02262420002D          

 52 58  0  0  1  0            999 V2000
   -1.1873    0.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7122    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6280    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9165   -0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.9701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4854   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    0.8835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4608    1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.7109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7714    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    0.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1209    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2051    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5877   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -0.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7495   -0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   -0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742   -0.9701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3185   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    0.8835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2939    1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2926    0.7109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6045    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7373    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1524   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  1 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  2  0  0  0  0
 27 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  0  0  0  0
 45 38  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END


  Mrv2104 02262420002D          

 52 58  0  0  1  0            999 V2000
   -1.1873    0.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7122    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6280    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9165   -0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.9701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4854   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    0.8835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4608    1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    0.7109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7714    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    0.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1209    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8508    0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2051    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5877   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -0.0275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7495   -0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   -0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742   -0.9701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3185   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    0.8835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2939    1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2926    0.7109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6045    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7373    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1524   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  1 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  2  0  0  0  0
 27 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  0  0  0  0
 43 44  1  6  0  0  0
 45 43  1  0  0  0  0
 45 38  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21.[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21

> <INCHI_IDENTIFIER>
InChI=1S/2C20H28O5/c2*1-10(2)14-15-12-7-13-11(9-21)8-20(24,25-13)19(12,4)6-5-18(15,3)17(23)16(14)22/h2*8,10,12-13,17,21,23-24H,5-7,9H2,1-4H3/t2*12-,13-,17-,18-,19-,20-/m11/s1

> <INCHI_KEY>
JSQGFDKKJMJJLN-CTVGVMHQSA-N

> <FORMULA>
C40H56O10

> <MOLECULAR_WEIGHT>
696.878

> <EXACT_MASS>
696.387348003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49616097995179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1R,2R,5R,6S,10R,12R)-1,6-dihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-7-one)

> <JCHEM_LOGP>
1.7203065146666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.901304992367999

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.221431523195353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7725907113912855

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
93.8707

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis((1R,2R,5R,6S,10R,12R)-1,6-dihydroxy-13-(hydroxymethyl)-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-7-one)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-24         0                                  
HETATM    1  C   UNK     0      -2.216   1.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.196   2.327   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.700   0.727   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.906   1.685   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.767  -0.812   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.051  -1.662   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.325  -1.351   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.913  -2.835   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.422  -3.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.992  -3.933   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.366  -0.146   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.171  -0.051   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       1.711  -0.072   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       0.820  -1.448   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.317  -1.811   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.773  -0.087   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.364   1.649   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.727   3.146   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.858   1.327   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.440   2.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.008   2.611   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.529   2.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.555   0.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.534  -0.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.912  -1.554   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.196  -0.704   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.405   1.139   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.426   2.327   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.921   0.727   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.716   1.685   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.854  -0.812   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.570  -1.662   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.297  -1.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.709  -2.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.200  -3.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.629  -3.933   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.256  -0.146   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.793  -0.051   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      16.332  -0.072   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      15.442  -1.448   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.938  -1.811   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.395  -0.087   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.986   1.649   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.349   3.146   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.480   1.327   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.062   2.753   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.629   2.611   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.092   2.517   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.176   0.673   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.155  -0.867   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.534  -1.554   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.818  -0.704   0.000  0.00  0.00           O+0
CONECT    1    2    3   11   22                                             
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7    1   12                                                  
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21    1                                                       
CONECT   23   17   24                                                       
CONECT   24   23   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28   29   37   48                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   27   38                                                  
CONECT   38   37   39   40   45                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45   49                                             
CONECT   44   43                                                            
CONECT   45   43   38   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   27                                                       
CONECT   49   43   50                                                       
CONECT   50   49   41   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₁₀

Average Mass

696.8780 Da

Monoisotopic Mass

696.38735 Da

IUPAC Name

bis((1R,2R,5R,6S,10R,12R)-1,6-dihydroxy-13-(hydroxymethyl)-2,5-dimethyl-8-(propan-2-yl)-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-7-one)

Traditional Name

bis((1R,2R,5R,6S,10R,12R)-1,6-dihydroxy-13-(hydroxymethyl)-8-isopropyl-2,5-dimethyl-15-oxatetracyclo[10.2.1.0^{2,10}.0^{5,9}]pentadeca-8,13-dien-7-one)

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21.[H][C@]12C[C@H]3O[C@](O)(C=C3CO)[C@]1(C)CC[C@@]1(C)[C@H](O)C(=O)C(C(C)C)=C21

InChI Identifier

InChI=1S/2C20H28O5/c2*1-10(2)14-15-12-7-13-11(9-21)8-20(24,25-13)19(12,4)6-5-18(15,3)17(23)16(14)22/h2*8,10,12-13,17,21,23-24H,5-7,9H2,1-4H3/t2*12-,13-,17-,18-,19-,20-/m11/s1

InChI Key

JSQGFDKKJMJJLN-CTVGVMHQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	qjz@nwafu.edu.cn	Northwest A&F University (NWAFU)	Jianzhao Qi	2024-05-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	qjz@nwafu.edu.cn	Northwest A&F University (NWAFU)	Jianzhao Qi	2024-02-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	qjz@nwafu.edu.cn	Northwest A&F University (NWAFU)	Jianzhao Qi	2024-02-26	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
olla		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Oxane
Monosaccharide
Hemiketal
Acyloin
Alpha,beta-unsaturated ketone
Enone
Dihydrofuran
Alpha-hydroxy ketone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Not Available

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
logP	1.72	ChemAxon
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.87 m³·mol⁻¹	ChemAxon
Polarizability	37.5 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Showing NP-Card for Neocyathin F (NP0332580)

MOL for NP0332580 (Neocyathin F)

3D MOL for NP0332580 (Neocyathin F)

3D SDF for NP0332580 (Neocyathin F)

3D-SDF for NP0332580 (Neocyathin F)

PDB for NP0332580 (Neocyathin F)

3D PDB for NP0332580 (Neocyathin F)

SMILES for NP0332580 (Neocyathin F)

INCHI for NP0332580 (Neocyathin F)

Structure for NP0332580 (Neocyathin F)

3D Structure for NP0332580 (Neocyathin F)