NP-MRD: Showing NP-Card for (-)-Spirocalcaridine B (NP0079697)

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Record Information

Version

2.0

Created at

2022-04-29 00:41:57 UTC

Updated at

2022-04-29 00:41:57 UTC

NP-MRD ID

NP0079697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Spirocalcaridine B

Description

(3'AR,4'R,6'aS)-6'a-hydroxy-2'-imino-3'a-methoxy-4'-(4-methoxyphenyl)-1'-methyl-2',3',3'a,4',6',6'a-hexahydro-1'H-spiro[cyclohexane-1,5'-cyclopenta[d]imidazole]-2,5-dien-4-one belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. (-)-Spirocalcaridine B is found in Leucetta sp. Based on a literature review very few articles have been published on (3'aR,4'R,6'aS)-6'a-hydroxy-2'-imino-3'a-methoxy-4'-(4-methoxyphenyl)-1'-methyl-2',3',3'a,4',6',6'a-hexahydro-1'H-spiro[cyclohexane-1,5'-cyclopenta[d]imidazole]-2,5-dien-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202412D          

 27 30  0  0  1  0            999 V2000
    4.4036    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1341    1.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9187    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495    2.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0945    3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    4.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    4.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    6.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
  4 24  1  1  0  0  0
  3 25  1  1  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    6.4457    0.1273    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -0.1283    1.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -0.0720    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -0.3373    1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -0.2815    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    0.0280    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    0.0987   -0.5298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7808    1.2924   -0.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5379    1.8802   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    3.1090   -1.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    4.0288   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    5.2095   -1.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    3.4917    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.2608    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    0.7404    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.7485    0.7260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7149   -1.4020    1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -1.1218    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -1.0571    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.5589   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -1.9243   -2.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -1.5774   -1.4529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -1.1447   -0.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0780   -2.1154    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -3.3508    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    0.2912   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.2433   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    0.4021    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.0315    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -0.7305    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.5807    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.4899    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.2129   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    1.2495   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    3.4557   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    4.1624    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869    1.9684    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    1.0120    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    1.1693    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2458    2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567   -1.5075    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -0.0333    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915   -1.6694   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -1.1457   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -2.8890   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -3.9793    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -3.4811    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -3.8879   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    0.5392   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    0.4560   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 26  1  0
 26 27  2  0
  6  7  1  0
  7  8  1  0
  8 15  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 27  3  1  0
 23  7  1  0
 14  8  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 26 49  1  0
 27 50  1  0
  7 33  1  6
 15 38  1  0
 15 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
M  END


  Mrv1652304292202412D          

 27 30  0  0  1  0            999 V2000
    4.4036    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1341    1.4521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9187    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.8646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495    2.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0945    3.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    4.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    4.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    6.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    0.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
  4 24  1  1  0  0  0
  3 25  1  1  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1C2(C[C@@]3(O)N(C)C(N)=N[C@@]13OC)C=CC(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O4/c1-23-17(21)22-20(27-3)16(13-4-6-15(26-2)7-5-13)18(12-19(20,23)25)10-8-14(24)9-11-18/h4-11,16,25H,12H2,1-3H3,(H2,21,22)/t16-,19+,20-/m1/s1

> <INCHI_KEY>
LOCCWLUEAKXVJT-LSTHTHJFSA-N

> <FORMULA>
C20H23N3O4

> <MOLECULAR_WEIGHT>
369.421

> <EXACT_MASS>
369.168856233

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34260543897318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3'aR,4'R,6'aS)-2'-amino-6'a-hydroxy-3'a-methoxy-4'-(4-methoxyphenyl)-1'-methyl-3'a,4',6',6'a-tetrahydro-1'H-spiro[cyclohexane-1,5'-cyclopenta[d]imidazole]-2,5-dien-4-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.860085161

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.413807331801575

> <JCHEM_PKA_STRONGEST_BASIC>
7.743607849890431

> <JCHEM_POLAR_SURFACE_AREA>
97.38

> <JCHEM_REFRACTIVITY>
102.657

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3'aR,4'R,6'aS)-2'-amino-6'a-hydroxy-3'a-methoxy-4'-(4-methoxyphenyl)-1'-methyl-4',6'-dihydrospiro[cyclohexane-1,5'-cyclopenta[d]imidazole]-2,5-dien-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.220   3.481   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.315   4.726   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.850   4.251   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.850   2.711   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.315   2.235   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.791   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.386   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.481   3.481   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.386   4.726   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.910   6.191   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.403   6.511   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.928   7.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.958   9.120   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.464   8.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.940   7.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.482  10.585   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.513  11.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.711   2.147   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.171   2.147   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.401   3.481   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.139   3.481   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.171   4.814   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.711   4.814   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.850   1.171   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.850   5.791   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.184   6.561   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.760   3.481   0.000  0.00  0.00           N+0
CONECT    1    2    5   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9   25                                             
CONECT    4    3    5    7   24                                             
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   18   23                                             
CONECT    9    8    3   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    8                                                       
CONECT   24    4                                                            
CONECT   25    3   26                                                       
CONECT   26   25                                                            
CONECT   27    1                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₃N₃O₄

Average Mass

369.4210 Da

Monoisotopic Mass

369.16886 Da

IUPAC Name

(3'aR,4'R,6'aS)-2'-amino-6'a-hydroxy-3'a-methoxy-4'-(4-methoxyphenyl)-1'-methyl-3'a,4',6',6'a-tetrahydro-1'H-spiro[cyclohexane-1,5'-cyclopenta[d]imidazole]-2,5-dien-4-one

Traditional Name

(3'aR,4'R,6'aS)-2'-amino-6'a-hydroxy-3'a-methoxy-4'-(4-methoxyphenyl)-1'-methyl-4',6'-dihydrospiro[cyclohexane-1,5'-cyclopenta[d]imidazole]-2,5-dien-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@H]1C2(C[C@@]3(O)N(C)C(N)=N[C@@]13OC)C=CC(=O)C=C2

InChI Identifier

InChI=1S/C20H23N3O4/c1-23-17(21)22-20(27-3)16(13-4-6-15(26-2)7-5-13)18(12-19(20,23)25)10-8-14(24)9-11-18/h4-11,16,25H,12H2,1-3H3,(H2,21,22)/t16-,19+,20-/m1/s1

InChI Key

LOCCWLUEAKXVJT-LSTHTHJFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leucetta sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
2-imidazoline
Cyclic alcohol
Cyclic ketone
Ketone
Guanidine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Ether
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	1.4	ALOGPS
logP	1.86	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.66 m³·mol⁻¹	ChemAxon
Polarizability	38.34 Å³	ChemAxon
Number of Rings	4	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

162897529

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Spirocalcaridine B (NP0079697)

MOL for NP0079697 ((-)-Spirocalcaridine B)

3D MOL for NP0079697 ((-)-Spirocalcaridine B)

3D SDF for NP0079697 ((-)-Spirocalcaridine B)

3D-SDF for NP0079697 ((-)-Spirocalcaridine B)

PDB for NP0079697 ((-)-Spirocalcaridine B)

3D PDB for NP0079697 ((-)-Spirocalcaridine B)

SMILES for NP0079697 ((-)-Spirocalcaridine B)

INCHI for NP0079697 ((-)-Spirocalcaridine B)

Structure for NP0079697 ((-)-Spirocalcaridine B)

3D Structure for NP0079697 ((-)-Spirocalcaridine B)