NP-MRD: Showing NP-Card for Peniditerpenoid A (NP0332681)

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Record Information

Version

2.0

Created at

2024-03-20 07:45:08 UTC

Updated at

2024-11-01 01:38:42 UTC

NP-MRD ID

NP0332681

Natural Product DOI

https://doi.org/10.57994/1941

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peniditerpenoid A

Description

Peniditerpenoid A 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 Peniditerpenoid A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03202407452D          

 36 40  0  0  1  0            999 V2000
    5.4076    0.9640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6740    1.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.6446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.0605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9271    0.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2512    0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8864    0.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3267    2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.5851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560    1.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    2.9528    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 17  1  0  0  0  0
 26 27  1  6  0  0  0
 21 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 15  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32  1  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END


  Mrv2104 03202407452D          

 36 40  0  0  1  0            999 V2000
    5.4076    0.9640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6740    1.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.6446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191   -1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.0605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9271    0.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2512    0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8864    0.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3267    2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.5851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7332    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560    1.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    2.9528    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 17  1  0  0  0  0
 26 27  1  6  0  0  0
 21 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 15  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32  1  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC(=O)C2=C(N)C=CC=C2)CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]2(C)[C@@]1(C)C(O)=O)OC4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO7/c1-23(2)21-19(30)14-20-26(33)10-9-15(13-18(29)16-7-5-6-8-17(16)28)25(4,22(31)32)24(26,3)11-12-27(20,34-21)35-23/h5-8,14-15,21,33H,9-13,28H2,1-4H3,(H,31,32)/t15-,21-,24+,25+,26+,27-/m0/s1

> <INCHI_KEY>
JODWESZPTTZJIC-JSPOZBCSSA-N

> <FORMULA>
C27H33NO7

> <MOLECULAR_WEIGHT>
483.561

> <EXACT_MASS>
483.225702407

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.019812285761816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5S,6S,9S,13R)-6-[2-(2-aminophenyl)-2-oxoethyl]-9-hydroxy-4,5,14,14-tetramethyl-12-oxo-15,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-10-ene-5-carboxylic acid

> <JCHEM_LOGP>
3.346142815491231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.637654062177113

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.20237466983456

> <JCHEM_PKA_STRONGEST_BASIC>
2.4849128721787066

> <JCHEM_POLAR_SURFACE_AREA>
136.15000000000003

> <JCHEM_REFRACTIVITY>
128.08819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,6S,9S,13R)-6-[2-(2-aminophenyl)-2-oxoethyl]-9-hydroxy-4,5,14,14-tetramethyl-12-oxo-15,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-10-ene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-24         0                                  
HETATM    1  C   UNK     0      10.094   1.799   0.000  0.00  0.00           C+0
HETATM    2  H   UNK     0      10.591   3.257   0.000  0.00  0.00           H+0
HETATM    3  C   UNK     0      11.605   2.098   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.619   0.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.121  -0.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.135  -1.679   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      14.646  -1.381   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.638  -3.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.127  -3.434   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.113  -2.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.610  -0.817   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.129   1.236   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.597   0.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.086   0.044   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.072   1.203   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.574  -0.254   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.544   0.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.192  -0.679   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.640  -1.051   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.209  -2.530   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.514   0.113   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.731   1.526   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.469   0.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.721   2.689   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.845   2.718   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.401   2.089   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.521   1.061   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.035   3.549   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.564   3.842   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.570   2.661   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.077   4.115   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.081   2.959   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.835   4.479   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.204   4.012   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.678   3.566   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.853   5.512   0.000  0.00  0.00           O+0
CONECT    1    2    3   13   32                                             
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    4                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   30                                             
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   17   27   28                                             
CONECT   27   26   21                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   15   31   32                                             
CONECT   31   30                                                            
CONECT   32   30    1   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃NO₇

Average Mass

483.5610 Da

Monoisotopic Mass

483.22570 Da

IUPAC Name

(1S,4R,5S,6S,9S,13R)-6-[2-(2-aminophenyl)-2-oxoethyl]-9-hydroxy-4,5,14,14-tetramethyl-12-oxo-15,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-10-ene-5-carboxylic acid

Traditional Name

(1S,4R,5S,6S,9S,13R)-6-[2-(2-aminophenyl)-2-oxoethyl]-9-hydroxy-4,5,14,14-tetramethyl-12-oxo-15,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-10-ene-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC(=O)C2=C(N)C=CC=C2)CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]2(C)[C@@]1(C)C(O)=O)OC4(C)C

InChI Identifier

InChI=1S/C27H33NO7/c1-23(2)21-19(30)14-20-26(33)10-9-15(13-18(29)16-7-5-6-8-17(16)28)25(4,22(31)32)24(26,3)11-12-27(20,34-21)35-23/h5-8,14-15,21,33H,9-13,28H2,1-4H3,(H,31,32)/t15-,21-,24+,25+,26+,27-/m0/s1

InChI Key

JODWESZPTTZJIC-JSPOZBCSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_ NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	South China Sea Institute of Oceanology, Chinese Academy of Sciences	Not Available	2024-03-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	South China Sea Institute of Oceanology, Chinese Academy of Sciences	Not Available	2024-03-20	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	South China Sea Institute of Oceanology, Chinese Academy of Sciences	Not Available	2024-03-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	South China Sea Institute of Oceanology, Chinese Academy of Sciences	Not Available	2024-03-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	South China Sea Institute of Oceanology, Chinese Academy of Sciences	Not Available	2024-03-20	View Spectrum
1D_ NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	Not Available	South China Sea Institute of Oceanology, Chinese Academy of Sciences	Not Available	2024-03-20	View Spectrum
1D_ NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	South China Sea Institute of Oceanology, Chinese Academy of Sciences	Not Available	2024-03-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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
Steroid
Naphthopyran
Alkyl-phenylketone
Naphthalene
Phenylketone
Aryl alkyl ketone
Aryl ketone
Benzoyl
Ketal
Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Heterocyclic fatty acid
Dihydropyranone
Branched fatty acid
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Monosaccharide
Monocyclic benzene moiety
Vinylogous amide
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Meta-dioxolane
Amino acid
Ketone
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	3.35	ChemAxon
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	2.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	128.09 m³·mol⁻¹	ChemAxon
Polarizability	51.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

171713871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peniditerpenoid A (NP0332681)

MOL for NP0332681 (Peniditerpenoid A)

3D MOL for NP0332681 (Peniditerpenoid A)

3D SDF for NP0332681 (Peniditerpenoid A)

3D-SDF for NP0332681 (Peniditerpenoid A)

PDB for NP0332681 (Peniditerpenoid A)

3D PDB for NP0332681 (Peniditerpenoid A)

SMILES for NP0332681 (Peniditerpenoid A)

INCHI for NP0332681 (Peniditerpenoid A)

Structure for NP0332681 (Peniditerpenoid A)

3D Structure for NP0332681 (Peniditerpenoid A)