NP-MRD: Showing NP-Card for (-)-Alstiphyllanine C (NP0081321)

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Record Information

Version

1.0

Created at

2022-04-29 02:17:05 UTC

Updated at

2022-04-29 02:17:05 UTC

NP-MRD ID

NP0081321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Alstiphyllanine C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292204172D          

 45 51  0  0  1  0            999 V2000
    3.0513   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6670    0.3048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4175    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    1.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    1.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    4.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046    4.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766    3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    5.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    5.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    4.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    1.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    1.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.0129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0544   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -1.4152    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6264   -1.2343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8180   -2.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -1.6126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7913   -0.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6120   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    0.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -1.6990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0981   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 29  1  6  0  0  0
 29 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  6  0  0  0
 23 44  1  0  0  0  0
 28 45  1  1  0  0  0
M  END


  Mrv1652304292204172D          

 45 51  0  0  1  0            999 V2000
    3.0513   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6670    0.3048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4175    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    1.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    1.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    4.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9046    4.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766    3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    5.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    5.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    4.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556    1.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    1.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.0129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0544   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -1.4152    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6264   -1.2343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8180   -2.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -1.6126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7913   -0.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6120   -0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    0.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219   -1.6990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0981   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 29  1  6  0  0  0
 29 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  6  0  0  0
 23 44  1  0  0  0  0
 28 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(COC(=O)C2=CC(OC)=C(OC)C(OC)=C2)[C@H]2[C@@H]3O[C@@]4([C@@H]5C[C@H]1\C(C[N@]35C)=C/C)[C@@H]2C1=CC(OC)=CC=C1N4C

> <INCHI_IDENTIFIER>
InChI=1S/C34H41N2O9/c1-9-18-16-36(3)26-15-22(18)33(32(38)43-8,17-44-31(37)19-12-24(40-5)29(42-7)25(13-19)41-6)28-27-21-14-20(39-4)10-11-23(21)35(2)34(26,27)45-30(28)36/h9-14,22,26-28,30H,15-17H2,1-8H3/b18-9-/t22-,26-,27+,28+,30-,33+,34-/m0/s1

> <INCHI_KEY>
PNSGYOJXHMNIJP-NCVLXCHCSA-N

> <FORMULA>
C34H41N2O9

> <MOLECULAR_WEIGHT>
621.707

> <EXACT_MASS>
621.281205908

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.61578635915191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,9S,10S,11S,12S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12lambda4-diazahexacyclo[9.6.1.1^{10,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate

> <ALOGPS_LOGP>
3.00

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_POLAR_SURFACE_AREA>
101.99000000000001

> <JCHEM_REFRACTIVITY>
176.47089999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9S,10S,11S,12S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12lambda4-diazahexacyclo[9.6.1.1^{10,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate

> <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       5.696  -0.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.978   0.569   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.379   1.209   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.526   2.742   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.927   3.381   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.181   2.488   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.073   4.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.819   5.808   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.966   7.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.367   7.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.621   7.087   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.474   5.554   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.022   7.726   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.276   6.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.513   9.513   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.914  10.153   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.711   8.234   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.858   9.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.391   1.993   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.330   3.213   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.865   2.196   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.277   3.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.504   0.024   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.968  -0.278   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.834   0.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.170   2.267   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.796  -1.847   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.172  -2.642   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.903  -2.304   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.260  -4.042   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.290  -3.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.077  -1.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.609  -1.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.675  -0.094   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.171  -0.462   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.600  -1.941   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.534  -3.052   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.038  -2.684   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       7.777  -3.653   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.967  -5.181   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.237   0.649   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.732   0.281   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.521  -3.172   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.916  -1.526   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.504  -4.029   0.000  0.00  0.00           C+0
CONECT    1    2   29   32                                                  
CONECT    2    1    3   19   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18                                                       
CONECT   18   17                                                            
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23    2   24   44                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   43   45                                             
CONECT   29   28    1   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39   43                                             
CONECT   32   31    1   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38   31   40                                                  
CONECT   40   39                                                            
CONECT   41   35   42                                                       
CONECT   42   41                                                            
CONECT   43   31   28   44                                                  
CONECT   44   43   23                                                       
CONECT   45   28                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁N₂O₉

Average Mass

621.7070 Da

Monoisotopic Mass

621.28121 Da

IUPAC Name

methyl (1R,9S,10S,11S,12S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyloxy)methyl]-18-oxa-2,12lambda4-diazahexacyclo[9.6.1.1^{10,15}.0^{1,9}.0^{3,8}.0^{12,17}]nonadeca-3,5,7-triene-19-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(COC(=O)C2=CC(OC)=C(OC)C(OC)=C2)[C@H]2[C@@H]3O[C@@]4([C@@H]5C[C@H]1\C(C[N@]35C)=C/C)[C@@H]2C1=CC(OC)=CC=C1N4C

InChI Identifier

InChI=1S/C34H41N2O9/c1-9-18-16-36(3)26-15-22(18)33(32(38)43-8,17-44-31(37)19-12-24(40-5)29(42-7)25(13-19)41-6)28-27-21-14-20(39-4)10-11-23(21)35(2)34(26,27)45-30(28)36/h9-14,22,26-28,30H,15-17H2,1-8H3/b18-9-/t22-,26-,27+,28+,30-,33+,34-/m0/s1

InChI Key

PNSGYOJXHMNIJP-NCVLXCHCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	3	ALOGPS
logS	-5.5	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.47 m³·mol⁻¹	ChemAxon
Polarizability	66.62 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Alstiphyllanine C (NP0081321)

MOL for NP0081321 ((-)-Alstiphyllanine C)

3D MOL for NP0081321 ((-)-Alstiphyllanine C)

3D SDF for NP0081321 ((-)-Alstiphyllanine C)

3D-SDF for NP0081321 ((-)-Alstiphyllanine C)

PDB for NP0081321 ((-)-Alstiphyllanine C)

3D PDB for NP0081321 ((-)-Alstiphyllanine C)

SMILES for NP0081321 ((-)-Alstiphyllanine C)

INCHI for NP0081321 ((-)-Alstiphyllanine C)

Structure for NP0081321 ((-)-Alstiphyllanine C)

3D Structure for NP0081321 ((-)-Alstiphyllanine C)