NP-MRD: Showing NP-Card for Peniditerpenoid B (NP0332682)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-03-20 07:48:17 UTC

Updated at

2024-11-01 01:38:43 UTC

NP-MRD ID

NP0332682

Natural Product DOI

https://doi.org/10.57994/1942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peniditerpenoid B

Description

Peniditerpenoid B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Peniditerpenoid B was first documented in 2024 (PMID: 38634860). Based on a literature review very few articles have been published on Peniditerpenoid B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03202407482D          

 36 42  0  0  1  0            999 V2000
    4.9280   -1.8794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7502   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -1.1858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6940   -1.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636   -0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1838    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    0.1133    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3326    0.8181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.0766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6332   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.8396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3479   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.3187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8066    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.1835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8368    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -0.6785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0908   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -2.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -1.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7539   -1.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -1.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 31 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  1 34  1  0  0  0  0
 26 35  1  6  0  0  0
 21 35  1  6  0  0  0
  1 36  1  1  0  0  0
M  CHG  2  12   1  13  -1
M  END


  Mrv2104 03202407482D          

 36 42  0  0  1  0            999 V2000
    4.9280   -1.8794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7502   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -1.1858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6940   -1.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636   -0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1838    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    0.1133    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3326    0.8181    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.0766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6332   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.8396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3479   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.3187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8066    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    0.1835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8368    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -0.6785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0908   -1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -2.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -1.4055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7539   -1.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -1.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 30  1  0  0  0  0
 31 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  1 34  1  0  0  0  0
 26 35  1  6  0  0  0
 21 35  1  6  0  0  0
  1 36  1  1  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
NP0332682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3(OC)C4=C(C=CC=C4)[N+]([O-])=C3[C@]1(C)[C@@]1(C)CC[C@@]34O[C@@H](C(=O)C=C3[C@]1(O)CC2)C(C)(C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO6/c1-23(2)21-19(30)14-20-27(31)11-10-16-15-26(33-5)17-8-6-7-9-18(17)29(32)22(26)25(16,4)24(27,3)12-13-28(20,34-21)35-23/h6-9,14,16,21,31H,10-13,15H2,1-5H3/t16-,21-,24+,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
LROFVZULMSEGSD-MEXCDTOPSA-N

> <FORMULA>
C28H33NO6

> <MOLECULAR_WEIGHT>
479.573

> <EXACT_MASS>
479.230787787

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.97183966053658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5S,14R,16S,19S,23R)-19-hydroxy-14-methoxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6,8(13),9,11,20-pentaen-7-ium-7-olate

> <JCHEM_LOGP>
0.9971681321949211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.631413294560808

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.103938569717767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.406619044328583

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
138.431

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,14R,16S,19S,23R)-19-hydroxy-14-methoxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6,8(13),9,11,20-pentaen-7-ium-7-olate

> <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       9.199  -3.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.734  -3.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.328  -2.213   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.496  -3.218   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.210  -4.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.644  -1.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.119  -1.856   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.239  -0.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.885   0.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.410   1.142   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.289   0.085   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.754   0.211   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0       9.954   1.527   0.000  0.00  0.00           O-1
HETATM   14  C   UNK     0      10.160  -1.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.844  -2.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.649  -0.482   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.369  -1.567   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.116  -0.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.029  -0.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.558   0.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.345  -0.595   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.372   0.766   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.805   0.343   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.562   1.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.268   0.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.723  -1.267   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.036  -2.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.880  -3.868   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.559  -3.360   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.727  -2.206   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.249  -2.624   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.141  -3.693   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.603  -4.122   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.078  -4.565   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.086  -1.031   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       7.724  -3.066   0.000  0.00  0.00           H+0
CONECT    1    2   15   34   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    6   14                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15                                                  
CONECT   15   14    1   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   31                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30   35                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   35                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30   17   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    1                                                       
CONECT   35   26   21                                                       
CONECT   36    1                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃NO₆

Average Mass

479.5730 Da

Monoisotopic Mass

479.23079 Da

IUPAC Name

(1S,4R,5S,14R,16S,19S,23R)-19-hydroxy-14-methoxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6,8(13),9,11,20-pentaen-7-ium-7-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3(OC)C4=C(C=CC=C4)[N+]([O-])=C3[C@]1(C)[C@@]1(C)CC[C@@]34O[C@@H](C(=O)C=C3[C@]1(O)CC2)C(C)(C)O4

InChI Identifier

InChI=1S/C28H33NO6/c1-23(2)21-19(30)14-20-27(31)11-10-16-15-26(33-5)17-8-6-7-9-18(17)29(32)22(26)25(16,4)24(27,3)12-13-28(20,34-21)35-23/h6-9,14,16,21,31H,10-13,15H2,1-5H3/t16-,21-,24+,25+,26+,27+,28-/m0/s1

InChI Key

LROFVZULMSEGSD-MEXCDTOPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
1D_DEPT 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
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
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
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
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
4-oxasteroid
Naphthopyran
3-alkylindole
Naphthalene
Indole or derivatives
Ketal
Dihydropyranone
Benzenoid
Pyran
Monosaccharide
Alpha,beta-unsaturated ketone
Tertiary alcohol
Secondary ketimine
Enone
Cyclic alcohol
Acryloyl-group
Meta-dioxolane
Nitrone
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organic hyponitrite
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	1	ChemAxon
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.43 m³·mol⁻¹	ChemAxon
Polarizability	51.97 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai J, Li M, Chen C, Yang B, Gao C, Liu Y, Luo X, Tan Y, Zhou X: Peniditerpenoids A and B: Oxidized Indole Diterpenoids with Osteoclast Differentiation Inhibitory Activity from a Mangrove-Sediment-Derived Penicillium sp. J Nat Prod. 2024 May 24;87(5):1401-1406. doi: 10.1021/acs.jnatprod.4c00116. Epub 2024 Apr 18. [PubMed:38634860 ]

Showing NP-Card for Peniditerpenoid B (NP0332682)

MOL for NP0332682 (Peniditerpenoid B)

3D MOL for NP0332682 (Peniditerpenoid B)

3D SDF for NP0332682 (Peniditerpenoid B)

3D-SDF for NP0332682 (Peniditerpenoid B)

PDB for NP0332682 (Peniditerpenoid B)

3D PDB for NP0332682 (Peniditerpenoid B)

SMILES for NP0332682 (Peniditerpenoid B)

INCHI for NP0332682 (Peniditerpenoid B)

Structure for NP0332682 (Peniditerpenoid B)

3D Structure for NP0332682 (Peniditerpenoid B)