Np mrd loader

Showing NP-Card for biexcisusin C (NP0036343)

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Record Information
Version2.0
Created at2021-06-20 19:32:28 UTC
Updated at2021-06-30 00:07:57 UTC
NP-MRD IDNP0036343
Secondary Accession NumbersNone
Natural Product Identification
Common Namebiexcisusin C
Provided ByJEOL DatabaseJEOL Logo
Description biexcisusin C is found in Isodon excisus. biexcisusin C was first documented in 2011 (Hong, S. S., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0036343 (biexcisusin C)


  Mrv1652306202121323D          

132139  0  0  0  0            999 V2000
    2.1444    0.5509    4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.7712    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6816   -0.3338    2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.2482    1.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2717    0.3510    1.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9252    0.2468   -0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7768   -1.1745   -0.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1994   -4.0572   -1.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2556   -3.6432   -2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0902   -6.4966    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -5.0179    2.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0036343 (biexcisusin C)

     RDKit          3D

132139  0  0  0  0  0  0  0  0999 V2000
    2.1444    0.5509    4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.7712    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.8078    2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.3338    2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0036343 (biexcisusin C)


  Mrv1652306202121323D          

132139  0  0  0  0            999 V2000
    2.1444    0.5509    4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.7712    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    1.8078    2.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.3338    2.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558   -0.2482    1.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2717    0.3510    1.1023 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9252    0.2468   -0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7768   -1.1745   -0.8136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3327   -1.7532   -0.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4847   -3.2423   -1.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1994   -4.0572   -1.1234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2556   -3.6432   -2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -3.9846    0.3100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5235   -5.0760    0.6190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7619   -4.9603   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -6.4966    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -5.0179    2.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3311   -5.4158    2.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -5.9498    4.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -6.3426    4.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -6.0823    4.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -3.6198    2.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8368   -2.5619    2.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2485   -1.3178    2.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -2.4917    0.8008 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7306   -1.6832    0.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5913   -1.0188   -1.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -1.3909   -3.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    0.1751   -1.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    1.1991   -2.5371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0745    1.7402   -3.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4311    1.2756   -2.6718 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5991    1.4508   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    2.5905   -0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    2.2729   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    3.0957   -0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    2.2302   -1.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1207    2.3139   -0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6301    2.5004   -0.5862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2397    1.3170   -1.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    3.7425   -1.4382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4683    4.2611   -1.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5559    3.2969   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    4.4818    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113    5.6408   -1.9816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8248    6.6206   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723    7.9057   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    8.7816   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    8.3017   -1.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    5.6145   -3.4223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6667    5.1196   -3.5357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3405    5.1643   -4.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    3.6869   -2.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1217    2.6531   -3.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    3.3941   -2.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0820    3.2510   -4.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1822    3.9549   -4.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    5.2994   -4.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    5.8539   -4.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    5.9664   -4.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    1.8077   -4.6287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6069    0.8284   -3.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5950    0.8571   -2.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5493    1.3389    5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.5837    5.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764   -0.4095    5.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.4184    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    1.3909    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -0.1633    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0075    0.3806   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -1.8178   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -1.2641   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373   -3.7223   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -3.3148   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -5.0878   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -3.4607   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -4.2995    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -5.7515    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -4.0190   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -5.0831   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -6.6347    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -7.2709    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -6.6966   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -5.7202    2.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -5.4564    4.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -7.0728    4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -6.8011    5.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -3.3332    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6943   -2.7509    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2420   -0.6893    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.2767    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    2.8343   -3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0036343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]23C(=O)[C@@]4(OC(=O)[C@]56C([H])([H])[C@]([H])(O[H])[C@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]7(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)C([H])([H])C4([H])[H])C6([H])[H])[C@@]([H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H68O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,28-39,54-57H,11-20H2,1-10H3/t25-,26+,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47+,48-/m0/s1

> <INCHI_KEY>
HBLYPVGCCIWEHX-OAUHNYSWSA-N

> <FORMULA>
C48H68O16

> <MOLECULAR_WEIGHT>
901.056

> <EXACT_MASS>
900.45073611

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.57773736525698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'R,3S,3'S,4R,4'R,6S,6'S,8S,8'S,9R,9'R,10S,10'S,11S,11'S,13S,13'R,14S)-6,6',11-tris(acetyloxy)-3,3',8,8'-tetrahydroxy-5,5,5',5',9,9'-hexamethyl-14',15,19'-trioxo-18'-oxaspiro[tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14,17'-tetracyclo[11.6.1.0^{1,10}.0^{4,9}]icosane]-11'-yl acetate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.2419458426666643

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.551318379400087

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10996763369982

> <JCHEM_PKA_STRONGEST_BASIC>
-2.854827028145511

> <JCHEM_POLAR_SURFACE_AREA>
246.55999999999997

> <JCHEM_REFRACTIVITY>
221.8294

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'R,3S,3'S,4R,4'R,6S,6'S,8S,8'S,9R,9'R,10S,10'S,11S,11'S,13S,13'R,14S)-6,6',11-tris(acetyloxy)-3,3',8,8'-tetrahydroxy-5,5,5',5',9,9'-hexamethyl-14',15,19'-trioxo-18'-oxaspiro[tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14,17'-tetracyclo[11.6.1.0^{1,10}.0^{4,9}]icosane]-11'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0036343 (biexcisusin C)

     RDKit          3D

132139  0  0  0  0  0  0  0  0999 V2000
    2.1444    0.5509    4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0036343 (biexcisusin C)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.144   0.551   4.794  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.176   0.771   3.312  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.827   1.808   2.768  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.682  -0.334   2.693  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.856  -0.248   1.258  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.272   0.351   1.102  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.925   0.247  -0.275  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.777  -1.175  -0.814  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.333  -1.753  -0.810  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.485  -3.242  -1.224  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.199  -4.057  -1.123  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.256  -3.643  -2.092  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.623  -3.985   0.310  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.524  -5.076   0.619  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.762  -4.960  -0.224  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.090  -6.497   0.331  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.169  -5.018   2.132  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.331  -5.416   2.901  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.093  -5.950   4.131  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.388  -6.343   4.774  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.005  -6.082   4.649  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.241  -3.620   2.564  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.837  -2.562   2.294  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.249  -1.318   2.688  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.329  -2.492   0.801  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.227  -1.761   0.009  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.731  -1.683   0.644  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.591  -1.019  -1.948  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.615  -1.391  -3.116  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.094   0.175  -1.549  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.794   1.199  -2.537  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.075   1.740  -3.212  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.431   1.276  -2.672  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.599   1.451  -1.176  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.590   2.591  -0.704  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.078   2.273  -1.699  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.642   3.096  -0.989  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.450   2.230  -1.885  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.121   2.314  -0.515  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.630   2.500  -0.586  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.240   1.317  -1.070  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.984   3.743  -1.438  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.468   4.261  -1.267  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.556   3.297  -1.780  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.782   4.482   0.241  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.611   5.641  -1.982  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.825   6.621  -1.258  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.272   7.906  -1.284  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.341   8.782  -0.503  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.279   8.302  -1.853  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.114   5.614  -3.422  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667   5.120  -3.536  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.341   5.164  -4.922  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.425   3.687  -2.928  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.122   2.653  -3.843  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.847   3.394  -2.847  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.082   3.251  -4.212  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.182   3.955  -4.099  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.179   5.299  -4.309  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.552   5.854  -4.086  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.203   5.966  -4.625  0.00  0.00           O+0
HETATM   62  C   UNK     0       0.295   1.808  -4.629  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.607   0.828  -3.477  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.595   0.857  -2.541  0.00  0.00           C+0
HETATM   65  H   UNK     0       1.549   1.339   5.265  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.162   0.584   5.192  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.676  -0.410   5.025  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.106   0.418   0.826  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.259   1.391   1.452  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.932  -0.163   1.817  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.008   0.381  -0.119  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.400  -1.818  -0.174  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.228  -1.264  -1.808  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.237  -3.722  -0.583  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.876  -3.315  -2.247  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.468  -5.088  -1.372  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.718  -3.461  -2.933  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.470  -4.300   0.943  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.471  -5.752   0.051  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.290  -4.019  -0.089  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.563  -5.083  -1.293  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.086  -6.635   0.766  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.436  -7.271   0.750  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.165  -6.697  -0.743  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.651  -5.720   2.332  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.009  -5.456   4.927  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.906  -7.073   4.147  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.186  -6.801   5.746  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.190  -3.333   2.096  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.454  -3.615   3.641  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.694  -2.751   2.950  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.085  -1.418   3.597  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.779  -2.091   0.273  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.314  -1.869  -1.068  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.242  -0.689   0.228  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.420  -2.277   1.270  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.081   2.834  -3.182  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.062   1.473  -4.276  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.635   0.257  -2.994  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.224   1.870  -3.144  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.886   1.416   0.071  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.699   3.156   0.051  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.979   2.638   0.442  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.077   0.615  -0.415  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.384   4.540  -0.967  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.545   3.160  -2.859  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.554   3.685  -1.539  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.485   2.312  -1.311  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.979   5.028   0.749  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.706   5.058   0.369  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.927   3.533   0.770  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.668   5.939  -1.965  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.345   8.756  -0.952  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.708   9.812  -0.526  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.303   8.448   0.537  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.155   6.626  -3.847  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.784   5.021  -4.053  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.020   5.842  -3.020  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.511   5.687  -4.995  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.069   3.015  -4.245  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.525   2.422  -4.728  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.342   1.710  -3.347  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.440   4.299  -2.368  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.620   3.681  -5.056  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.258   5.385  -4.776  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.856   5.684  -3.050  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.543   6.931  -4.276  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.136   1.829  -5.331  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.550   1.387  -5.190  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.717  -0.176  -3.894  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.529   0.705  -3.079  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.533   0.052  -1.809  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   27   68                                             
CONECT    6    7    5   69   70                                             
CONECT    7    6   34    8   71                                             
CONECT    8    9    7   72   73                                             
CONECT    9   27   10   28    8                                             
CONECT   10   11    9   74   75                                             
CONECT   11   13   10   12   76                                             
CONECT   12   11   77                                                       
CONECT   13   11   14   25   78                                             
CONECT   14   15   16   13   17                                             
CONECT   15   14   79   80   81                                             
CONECT   16   14   82   83   84                                             
CONECT   17   18   22   14   85                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   86   87   88                                             
CONECT   21   19                                                            
CONECT   22   23   17   89   90                                             
CONECT   23   25   22   24   91                                             
CONECT   24   23   92                                                       
CONECT   25   23   26   13   27                                             
CONECT   26   25   93   94   95                                             
CONECT   27    9   96   25    5                                             
CONECT   28    9   29   30                                                  
CONECT   29   28                                                            
CONECT   30   31   28                                                       
CONECT   31   63   36   30   32                                             
CONECT   32   31   33   97   98                                             
CONECT   33   32   34   99  100                                             
CONECT   34    7   33   35                                                  
CONECT   35   34                                                            
CONECT   36   38   31   37                                                  
CONECT   37   36                                                            
CONECT   38   39   56   64   36                                             
CONECT   39   40   38  101  102                                             
CONECT   40   42   39   41  103                                             
CONECT   41   40  104                                                       
CONECT   42   40   54   43  105                                             
CONECT   43   42   46   44   45                                             
CONECT   44   43  106  107  108                                             
CONECT   45   43  109  110  111                                             
CONECT   46   51   43   47  112                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48  113  114  115                                             
CONECT   50   48                                                            
CONECT   51   52   46  116  117                                             
CONECT   52   54   51   53  118                                             
CONECT   53   52  119                                                       
CONECT   54   56   42   52   55                                             
CONECT   55   54  120  121  122                                             
CONECT   56   54   38   57  123                                             
CONECT   57   56   62   58  124                                             
CONECT   58   57   59                                                       
CONECT   59   58   61   60                                                  
CONECT   60   59  125  126  127                                             
CONECT   61   59                                                            
CONECT   62   63   57  128  129                                             
CONECT   63   64   62   31  130                                             
CONECT   64   38   63  131  132                                             
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   20                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   55                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
CONECT  127   60                                                            
CONECT  128   62                                                            
CONECT  129   62                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
CONECT  132   64                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  278    0
END
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3D PDB for NP0036343 (biexcisusin C)

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SMILES for NP0036343 (biexcisusin C)
[H]O[C@@]1([H])C([H])([H])[C@@]23C(=O)[C@@]4(OC(=O)[C@]56C([H])([H])[C@]([H])(O[H])[C@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]7(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)C([H])([H])C4([H])[H])C6([H])[H])[C@@]([H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H]
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INCHI for NP0036343 (biexcisusin C)
InChI=1S/C48H68O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,28-39,54-57H,11-20H2,1-10H3/t25-,26+,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47+,48-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC48H68O16
Average Mass901.0560 Da
Monoisotopic Mass900.45074 Da
IUPAC Name(1S,1'R,3S,3'S,4R,4'R,6S,6'S,8S,8'S,9R,9'R,10S,10'S,11S,11'S,13S,13'R,14S)-6,6',11-tris(acetyloxy)-3,3',8,8'-tetrahydroxy-5,5,5',5',9,9'-hexamethyl-14',15,19'-trioxo-18'-oxaspiro[tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14,17'-tetracyclo[11.6.1.0^{1,10}.0^{4,9}]icosane]-11'-yl acetate
Traditional Name(1S,1'R,3S,3'S,4R,4'R,6S,6'S,8S,8'S,9R,9'R,10S,10'S,11S,11'S,13S,13'R,14S)-6,6',11-tris(acetyloxy)-3,3',8,8'-tetrahydroxy-5,5,5',5',9,9'-hexamethyl-14',15,19'-trioxo-18'-oxaspiro[tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14,17'-tetracyclo[11.6.1.0^{1,10}.0^{4,9}]icosane]-11'-yl acetate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([H])[C@@]23C(=O)[C@@]4(OC(=O)[C@]56C([H])([H])[C@]([H])(O[H])[C@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]7(C([H])([H])[H])[C@]5([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)C([H])([H])C4([H])[H])C6([H])[H])[C@@]([H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H]
InChI Identifier
InChI=1S/C48H68O16/c1-21(49)60-30-13-25-17-47(20-29(55)37-43(7,8)35(63-24(4)52)16-33(57)45(37,10)39(30)47)41(59)64-48(12-11-27(25)53)26-14-31(61-22(2)50)38-44(9)32(56)15-34(62-23(3)51)42(5,6)36(44)28(54)19-46(38,18-26)40(48)58/h25-26,28-39,54-57H,11-20H2,1-10H3/t25-,26+,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,44+,45+,46-,47+,48-/m0/s1
InChI KeyHBLYPVGCCIWEHX-OAUHNYSWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Isodon excisusJEOL database
    • Hong, S. S., et al, J. Nat. Prod. 74, 2382 (2011)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.83ALOGPS
logP1.24ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.11ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area246.56 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity221.83 m³·mol⁻¹ChemAxon
Polarizability93.58 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Hong, S. S., et al. (2011). Hong, S. S., et al, J. Nat. Prod. 74, 2382 (2011). J. Nat. Prod..