Np mrd loader

Showing NP-Card for DTX10 (NP0028113)

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Record Information
Version2.0
Created at2021-06-19 20:05:19 UTC
Updated at2021-06-29 23:54:41 UTC
NP-MRD IDNP0028113
Secondary Accession NumbersNone
Natural Product Identification
Common NameDTX10
Provided ByJEOL DatabaseJEOL Logo
Description DTX10 is found in P. lima. DTX10 was first documented in 2005 (Suarez-Gomez, B., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0028113 (DTX10)


  Mrv1652306192122053D          

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M  END
Download

3D MOL for NP0028113 (DTX10)

     RDKit          3D

140146  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0028113 (DTX10)


  Mrv1652306192122053D          

140146  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0028113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])OC(=O)[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C([H])([H])C(=C2[H])C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])[C@]2([H])O[C@@]3(O[C@]4([H])[C@]([H])(O[H])C(=C([H])[H])[C@]([H])(O[C@]4([H])C([H])([H])C3([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[C@]4(OC([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H76O14/c1-30(11-10-23-51)29-57-46(55)47(7,56)28-37-14-15-41(53)50(61-37)27-31(2)25-40(62-50)32(3)12-13-36-17-21-49(60-36)22-18-39-45(64-49)42(54)35(6)44(59-39)38(52)26-34(5)43-33(4)16-20-48(63-43)19-8-9-24-58-48/h10-13,27,32-34,36-45,51-54,56H,1,6,8-9,14-26,28-29H2,2-5,7H3/b11-10+,13-12+/t32-,33-,34+,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+,47-,48+,49-,50-/m1/s1

> <INCHI_KEY>
ZYTGAFMIXFXZSG-UPRRUAQVSA-N

> <FORMULA>
C50H76O14

> <MOLECULAR_WEIGHT>
901.144

> <EXACT_MASS>
900.523507127

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.79225452707085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-5-hydroxy-2-methylidenepent-3-en-1-yl (2R)-3-[(2S,5R,6R,8S)-8-[(2R,3E)-4-[(2R,4'aR,5R,6'S,8'R,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
5.501695827

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.056341429074717

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.374226353823843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.312328881602606

> <JCHEM_POLAR_SURFACE_AREA>
192.05999999999997

> <JCHEM_REFRACTIVITY>
241.0877

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-hydroxy-2-methylidenepent-3-en-1-yl (2R)-3-[(2S,5R,6R,8S)-8-[(2R,3E)-4-[(2R,4'aR,5R,6'S,8'R,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0028113 (DTX10)

     RDKit          3D

140146  0  0  0  0  0  0  0  0999 V2000
    2.6393    0.9838   -3.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.8944   -4.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    0.2133   -5.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    0.0446   -6.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.6805   -8.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.7995   -8.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    1.4557   -4.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    1.7384   -2.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    2.1416   -2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    2.3593   -3.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    2.2874   -1.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3958    3.5287   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    2.4889   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598    1.0441   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -0.3271   -0.9110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1635   -0.4475   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -1.8656   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -2.2896   -2.0303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5818   -3.6749   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -2.0395   -2.5397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3286   -2.2763   -4.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -3.0666   -4.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -3.3274   -6.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -3.7214   -3.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -3.0306   -2.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3210   -3.7631   -1.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6777   -4.1805   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -2.8424   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -2.9424    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -1.9245    2.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3898   -2.4971    3.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -1.4199    4.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -0.9591    3.6604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3311   -1.6630    4.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -0.7960    3.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    0.5341    4.7321 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6083    1.5264    4.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    2.2606    3.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2483    3.0256    2.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9446    3.7631    3.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    2.0521    1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    2.6461    1.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5990    2.7935    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828    3.9601    0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2981    3.7817   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    4.9311   -1.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4065    6.0557   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    6.9569   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    6.8944   -2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    5.4543   -3.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    4.4899   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    5.3602   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    4.4916   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.3285   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3295    5.5844    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    3.1229    3.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    4.3157    3.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    2.5143    4.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1896    2.9018    4.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    0.9795    4.8080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5018    0.4658    3.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -1.3421    2.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -2.9752   -1.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.6828   -2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    1.4816   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.5757   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -0.2004   -5.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.4383   -6.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -1.0336   -7.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -0.0294   -8.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -2.3319   -7.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    2.3768   -4.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    0.7209   -4.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    4.4328   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    3.6762    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3510    3.4605   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    2.9994   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    1.1702    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    0.9975   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -1.0357   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283   -0.1792    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    0.2204   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -2.5592    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.9328   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -1.7111   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -4.1666   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -1.7754   -4.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -2.9766   -6.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -4.3999   -6.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -2.8172   -6.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -3.6603   -4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -4.7801   -3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -2.0084   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -4.6666   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191   -4.6008   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   -3.3298   -2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625   -4.9504   -2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -1.9991   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -3.7461    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -1.1113    1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -3.4400    3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653   -2.6697    3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -1.7752    5.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -0.5962    4.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -1.8409    5.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -2.6406    3.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -1.3071    4.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.6387    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    0.3983    5.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    1.5588    2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    3.7378    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    3.1767    4.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    1.2459    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    1.5620    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    1.8782    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    1.8956    2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    3.6506    2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    2.9328    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    4.7566    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    5.6218    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    6.6665   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    7.9889   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    6.6392   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    7.4944   -3.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    7.3416   -2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257    5.1874   -3.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    5.3427   -4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3617    2.9039    5.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.4607    3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    0.6021    5.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0028113 (DTX10)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.639   0.984  -3.467  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.737   0.894  -4.463  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.122   0.213  -5.696  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.361   0.045  -6.789  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.815  -0.681  -8.013  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.965  -1.800  -8.206  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.329   1.456  -4.338  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.022   1.738  -2.970  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.259   2.142  -2.755  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.083   2.359  -3.636  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.523   2.287  -1.238  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.396   3.529  -1.014  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.360   2.489  -0.435  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.260   1.044  -0.707  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.589  -0.327  -0.911  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.164  -0.448  -0.377  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.356  -1.866  -0.568  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.212  -2.290  -2.030  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.582  -3.675  -2.124  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.243  -2.039  -2.540  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.329  -2.276  -4.034  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.250  -3.067  -4.618  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.287  -3.327  -6.092  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.318  -3.721  -3.773  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.421  -3.031  -2.404  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.321  -3.763  -1.375  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.678  -4.181  -1.942  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.546  -2.842  -0.186  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.896  -2.942   0.986  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.002  -1.925   2.078  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.390  -2.497   3.426  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.874  -1.420   4.349  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.585  -0.959   3.660  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.331  -1.663   4.212  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.098  -0.796   3.995  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.266   0.534   4.732  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.608   1.526   4.183  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.049   2.261   3.067  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.248   3.026   2.424  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.945   3.763   3.439  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.230   2.052   1.747  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.552   2.646   1.194  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.599   2.793   2.308  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.383   3.960   0.378  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.298   3.782  -0.545  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.976   4.931  -1.347  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.407   6.056  -0.452  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.382   6.957  -1.139  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.492   6.894  -2.649  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.419   5.454  -3.140  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.920   4.490  -2.213  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.216   5.360  -2.166  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.434   4.492  -1.882  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.685   4.329  -0.382  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.330   5.584   0.216  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.085   3.123   3.609  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.444   4.316   3.097  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.812   2.514   4.793  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.190   2.902   4.787  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.736   0.980   4.808  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.502   0.466   3.703  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.706  -1.342   2.278  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.093  -2.975  -1.847  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.639  -0.683  -2.300  0.00  0.00           O+0
HETATM   65  H   UNK     0       2.403   1.482  -2.530  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.642   0.576  -3.548  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.131  -0.200  -5.708  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.350   0.438  -6.844  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.848  -1.034  -7.939  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.736  -0.029  -8.889  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.014  -2.332  -7.393  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.252   2.377  -4.928  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.398   0.721  -4.702  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.884   4.433  -1.359  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.603   3.676   0.052  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.351   3.461  -1.546  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.283   2.999  -0.978  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.419   1.170   0.373  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.251   0.998  -1.178  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.218  -1.036  -0.366  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.128  -0.179   0.682  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.513   0.220  -0.917  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.190  -2.559   0.084  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.406  -1.933  -0.261  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.925  -1.711  -2.630  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.225  -4.167  -1.874  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.578  -1.775  -4.638  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.232  -2.977  -6.517  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.192  -4.400  -6.289  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.473  -2.817  -6.618  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.283  -3.660  -4.289  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.060  -4.780  -3.651  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.804  -2.008  -2.541  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.801  -4.667  -1.029  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.319  -4.601  -1.159  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.205  -3.330  -2.388  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.563  -4.950  -2.712  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.216  -1.999  -0.351  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.179  -3.746   1.135  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.685  -1.111   1.800  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.867  -3.440   3.630  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.465  -2.670   3.525  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.724  -1.775   5.373  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.597  -0.596   4.401  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.434  -1.841   5.290  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.189  -2.641   3.737  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.799  -1.307   4.363  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.070  -0.639   2.925  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.084   0.398   5.763  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.362   1.559   2.333  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.890   3.738   1.681  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.932   3.177   4.221  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.490   1.246   2.445  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.707   1.562   0.918  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.934   1.878   0.505  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.638   1.896   2.934  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.390   3.651   2.954  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.602   2.933   1.893  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.112   4.757   1.081  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.916   5.622   0.428  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.222   6.667  -0.046  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.495   7.989  -0.789  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.627   6.639  -0.844  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.291   7.494  -3.126  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.444   7.342  -2.958  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.626   5.187  -3.332  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.941   5.343  -4.096  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.471   6.405  -1.952  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.027   5.318  -3.243  0.00  0.00           H+0
HETATM  130  H   UNK     0       4.271   3.500  -2.324  0.00  0.00           H+0
HETATM  131  H   UNK     0       5.316   4.908  -2.382  0.00  0.00           H+0
HETATM  132  H   UNK     0       5.424   3.525  -0.279  0.00  0.00           H+0
HETATM  133  H   UNK     0       4.671   6.455   0.143  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.570   5.434   1.273  0.00  0.00           H+0
HETATM  135  H   UNK     0       6.263   5.825  -0.305  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.259   4.889   3.531  0.00  0.00           H+0
HETATM  137  H   UNK     0      -0.949   4.760   2.242  0.00  0.00           H+0
HETATM  138  H   UNK     0      -1.362   2.904   5.714  0.00  0.00           H+0
HETATM  139  H   UNK     0      -3.562   2.461   3.999  0.00  0.00           H+0
HETATM  140  H   UNK     0      -2.211   0.602   5.723  0.00  0.00           H+0
CONECT    1    2   65   66                                                  
CONECT    2    7    3    1                                                  
CONECT    3    2    4   67                                                  
CONECT    4    3    5   68                                                  
CONECT    5    4    6   69   70                                             
CONECT    6    5   71                                                       
CONECT    7    8    2   72   73                                             
CONECT    8    9    7                                                       
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   14    9   12   13                                             
CONECT   12   11   74   75   76                                             
CONECT   13   11   77                                                       
CONECT   14   15   11   78   79                                             
CONECT   15   14   16   64   80                                             
CONECT   16   15   17   81   82                                             
CONECT   17   16   18   83   84                                             
CONECT   18   17   20   19   85                                             
CONECT   19   18   86                                                       
CONECT   20   64   63   21   18                                             
CONECT   21   20   22   87                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   88   89   90                                             
CONECT   24   25   22   91   92                                             
CONECT   25   26   63   24   93                                             
CONECT   26   25   27   28   94                                             
CONECT   27   26   95   96   97                                             
CONECT   28   26   29   98                                                  
CONECT   29   28   30   99                                                  
CONECT   30   31   62   29  100                                             
CONECT   31   32   30  101  102                                             
CONECT   32   31   33  103  104                                             
CONECT   33   62   34   61   32                                             
CONECT   34   33   35  105  106                                             
CONECT   35   34   36  107  108                                             
CONECT   36   60   37   35  109                                             
CONECT   37   36   38                                                       
CONECT   38   37   56   39  110                                             
CONECT   39   38   40   41  111                                             
CONECT   40   39  112                                                       
CONECT   41   39   42  113  114                                             
CONECT   42   41   44   43  115                                             
CONECT   43   42  116  117  118                                             
CONECT   44   54   42   45  119                                             
CONECT   45   46   44                                                       
CONECT   46   51   45   52   47                                             
CONECT   47   48   46  120  121                                             
CONECT   48   47   49  122  123                                             
CONECT   49   48   50  124  125                                             
CONECT   50   49   51  126  127                                             
CONECT   51   46   50                                                       
CONECT   52   46   53  128  129                                             
CONECT   53   52   54  130  131                                             
CONECT   54   44   55   53  132                                             
CONECT   55   54  133  134  135                                             
CONECT   56   38   58   57                                                  
CONECT   57   56  136  137                                                  
CONECT   58   60   56   59  138                                             
CONECT   59   58  139                                                       
CONECT   60   36   58   61  140                                             
CONECT   61   33   60                                                       
CONECT   62   30   33                                                       
CONECT   63   20   25                                                       
CONECT   64   20   15                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   21                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   34                                                            
CONECT  106   34                                                            
CONECT  107   35                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   38                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   49                                                            
CONECT  126   50                                                            
CONECT  127   50                                                            
CONECT  128   52                                                            
CONECT  129   52                                                            
CONECT  130   53                                                            
CONECT  131   53                                                            
CONECT  132   54                                                            
CONECT  133   55                                                            
CONECT  134   55                                                            
CONECT  135   55                                                            
CONECT  136   57                                                            
CONECT  137   57                                                            
CONECT  138   58                                                            
CONECT  139   59                                                            
CONECT  140   60                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  292    0
END
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3D PDB for NP0028113 (DTX10)

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SMILES for NP0028113 (DTX10)
[H]OC([H])([H])C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])OC(=O)[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C([H])([H])C(=C2[H])C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])[C@]2([H])O[C@@]3(O[C@]4([H])[C@]([H])(O[H])C(=C([H])[H])[C@]([H])(O[C@]4([H])C([H])([H])C3([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[C@]4(OC([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H]
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INCHI for NP0028113 (DTX10)
InChI=1S/C50H76O14/c1-30(11-10-23-51)29-57-46(55)47(7,56)28-37-14-15-41(53)50(61-37)27-31(2)25-40(62-50)32(3)12-13-36-17-21-49(60-36)22-18-39-45(64-49)42(54)35(6)44(59-39)38(52)26-34(5)43-33(4)16-20-48(63-43)19-8-9-24-58-48/h10-13,27,32-34,36-45,51-54,56H,1,6,8-9,14-26,28-29H2,2-5,7H3/b11-10+,13-12+/t32-,33-,34+,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+,47-,48+,49-,50-/m1/s1
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SynonymsNot Available
Chemical FormulaC50H76O14
Average Mass901.1440 Da
Monoisotopic Mass900.52351 Da
IUPAC Name(3E)-5-hydroxy-2-methylidenepent-3-en-1-yl (2R)-3-[(2S,5R,6R,8S)-8-[(2R,3E)-4-[(2R,4'aR,5R,6'S,8'R,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoate
Traditional Name(3E)-5-hydroxy-2-methylidenepent-3-en-1-yl (2R)-3-[(2S,5R,6R,8S)-8-[(2R,3E)-4-[(2R,4'aR,5R,6'S,8'R,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])C(\[H])=C(/[H])C(=C([H])[H])C([H])([H])OC(=O)[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C([H])([H])C(=C2[H])C([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])[C@]2([H])O[C@@]3(O[C@]4([H])[C@]([H])(O[H])C(=C([H])[H])[C@]([H])(O[C@]4([H])C([H])([H])C3([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[C@]4(OC([H])([H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H]
InChI Identifier
InChI=1S/C50H76O14/c1-30(11-10-23-51)29-57-46(55)47(7,56)28-37-14-15-41(53)50(61-37)27-31(2)25-40(62-50)32(3)12-13-36-17-21-49(60-36)22-18-39-45(64-49)42(54)35(6)44(59-39)38(52)26-34(5)43-33(4)16-20-48(63-43)19-8-9-24-58-48/h10-13,27,32-34,36-45,51-54,56H,1,6,8-9,14-26,28-29H2,2-5,7H3/b11-10+,13-12+/t32-,33-,34+,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+,47-,48+,49-,50-/m1/s1
InChI KeyZYTGAFMIXFXZSG-UPRRUAQVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Prorocentrum limaJEOL database
    • Suarez-Gomez, B., et al, J. Nat. Prod. 68, 596 (2005)
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
logP3.62ALOGPS
logP5.5ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)12.37ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area192.06 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity241.09 m³·mol⁻¹ChemAxon
Polarizability97.79 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Suarez-Gomez, B., et al. (2005). Suarez-Gomez, B., et al, J. Nat. Prod. 68, 596 (2005). J. Nat. Prod..