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Showing NP-Card for Brasilicardin A (NP0003909)

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Record Information
Version2.0
Created at2020-12-09 01:27:32 UTC
Updated at2021-07-15 16:47:42 UTC
NP-MRD IDNP0003909
Secondary Accession NumbersNone
Natural Product Identification
Common NameBrasilicardin A
Provided ByNPAtlasNPAtlas Logo
Description Brasilicardin A is found in Nocardia and Nocardia brasiliensis IFM 0406. Brasilicardin A was first documented in 1998 (PMID: 11672311). Based on a literature review very few articles have been published on (2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-(3-hydroxybenzoyloxy)-6-methyloxan-2-yl]oxy}-7-hydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003909 (Brasilicardin A)


  Mrv1652307012117493D          

131136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003909 (Brasilicardin A)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0003909 (Brasilicardin A)


  Mrv1652307012117493D          

131136  0  0  0  0            999 V2000
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   -7.9376    3.7723   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -0.4825    0.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2227   -1.6707   -0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3118   -2.4501   -0.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8219   -3.5940    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -4.6292   -0.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0909   -4.6620   -0.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7961   -3.5294   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -4.8455   -1.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6767   -6.1928   -1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7316   -4.1223   -1.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7883   -4.3979   -1.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542   -2.6307   -1.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6170   -1.9496   -0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2709   -1.1082   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5564   -0.4373   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -0.9621   -2.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -0.3694    1.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8957   -1.3966    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    0.3475    2.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8491   -0.7276    3.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.3440    2.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1749    2.7460    2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    1.1622    4.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.3406    1.9681 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2815    1.4278    2.6529 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4724    1.0452    1.8050 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1586    1.2837    0.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8894    2.7531    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031   -2.2044   -0.9220 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4091   -2.3499    0.5287 N   0  0  2  0  0  0  0  0  0  0  0  0
    9.6796   -2.5738   -1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755   -2.8907   -2.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801   -2.6053   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -0.3370   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2595    1.2066   -2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    0.3945   -4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9792   -0.1281   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314   -0.8190    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894   -1.0437   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    1.6980   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    3.2607   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    2.7423   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0327    1.8684   -3.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    1.5833   -3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -0.5964   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.8016   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -0.6711    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -1.7026    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.0607    2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -1.8088    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.2844    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -0.4947   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.1560    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104   -1.4549    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    1.6791   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    1.0098   -3.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    1.1822   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    2.5877   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.3955   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    3.4677    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    5.2033    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7071    6.0849    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2576    5.0000   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3521    3.3947   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9846   -0.4216    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267   -1.8698    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -5.5697    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -5.5256   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -4.8693    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -3.3022   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726   -4.3696   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946   -6.2959   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9373   -4.3705    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5144   -4.8226   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -2.3121   -2.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0097   -2.1117    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3716    0.6643   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3070   -0.7281   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8396   -0.6745   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.5932    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -1.1071    2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    0.8248    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -1.5357    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    2.8806    3.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    3.5311    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    2.8133    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    1.9435    4.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.1449    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    1.4127    5.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    2.2361    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    0.7873    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262    2.4731    3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.0165    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    1.6522    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.3216    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    3.2741   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    2.9867   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897   -2.7618   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3967   -2.1530    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242   -3.3456    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1361   -1.8432   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 63131  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])C(=C([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C(O[H])=C4[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])N([H])C(=O)C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1

> <INCHI_KEY>
SAZHWKBRJJLWKC-AWWLABOASA-N

> <FORMULA>
C45H68N2O16

> <MOLECULAR_WEIGHT>
893.037

> <EXACT_MASS>
892.456884118

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
95.05810389115841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-(3-hydroxybenzoyloxy)-6-methyloxan-2-yl]oxy}-7-hydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.5319069630946396

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.329196007589479

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474237794176175

> <JCHEM_PKA_STRONGEST_BASIC>
8.691893196708907

> <JCHEM_POLAR_SURFACE_AREA>
286.25

> <JCHEM_REFRACTIVITY>
222.31600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-(3-hydroxybenzoyloxy)-6-methyloxan-2-yl]oxy}-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003909 (Brasilicardin A)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
    9.2435    0.1966   -3.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003909 (Brasilicardin A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.243   0.197  -3.033  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.140  -0.554  -2.597  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.118  -0.700  -1.236  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.855  -0.346  -0.514  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.306   0.979  -0.596  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.826   1.476  -1.898  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.687   2.331  -2.752  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.587   1.196  -2.249  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.647   0.430  -1.441  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.061   0.352  -0.025  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.969   0.200   1.002  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.091  -1.149   1.721  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.605   0.234   0.339  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.497  -0.064   1.320  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.686   0.503   0.800  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.602  -0.423   0.370  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.973  -0.216  -0.959  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.706   0.994  -1.071  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.508   1.476  -2.494  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.114   0.691  -0.720  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.835   1.708  -0.100  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.008   2.206  -0.633  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.367   1.679  -1.714  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.769   3.265   0.019  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.319   3.794   1.209  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.025   4.804   1.864  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.185   5.305   1.349  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.649   4.778   0.146  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.830   5.305  -0.351  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.938   3.772  -0.497  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.110  -0.483   0.261  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.223  -1.671  -0.407  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.312  -2.450  -0.016  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.822  -3.594   0.539  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.497  -4.629  -0.281  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.091  -4.662  -0.791  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.796  -3.529  -1.534  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.456  -4.846  -1.446  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.677  -6.193  -1.689  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.732  -4.122  -1.055  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.788  -4.398  -1.907  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.354  -2.631  -1.077  0.00  0.00           C+0
HETATM   43  N   UNK     0      -7.617  -1.950  -0.754  0.00  0.00           N+0
HETATM   44  C   UNK     0      -8.271  -1.108  -1.698  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.556  -0.437  -1.319  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.736  -0.962  -2.821  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.897  -0.369   1.162  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.896  -1.397   2.070  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.745   0.348   2.716  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.849  -0.728   3.624  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.824   1.344   2.938  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.175   2.746   2.968  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.306   1.162   4.375  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.965   1.341   1.968  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.282   1.428   2.653  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.472   1.045   1.805  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.159   1.284   0.381  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.889   2.753   0.167  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.403  -2.204  -0.922  0.00  0.00           C+0
HETATM   60  N   UNK     0       8.409  -2.350   0.529  0.00  0.00           N+0
HETATM   61  C   UNK     0       9.680  -2.574  -1.537  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.775  -2.891  -2.767  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.880  -2.605  -0.819  0.00  0.00           O+0
HETATM   64  H   UNK     0      10.158  -0.337  -2.713  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.259   1.207  -2.522  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.220   0.395  -4.103  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.979  -0.128  -0.811  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.831  -0.819   0.509  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.089  -1.044  -1.054  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.160   1.698  -0.318  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.087   3.261  -3.038  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.537   2.742  -2.183  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.033   1.868  -3.674  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.266   1.583  -3.233  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.593  -0.596  -1.929  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.588   0.802  -1.570  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.589  -0.671   0.032  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.943  -1.703   1.209  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.414  -1.061   2.755  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.225  -1.809   1.531  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.438   1.284   0.012  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.509  -0.495  -0.490  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.322  -1.156   1.274  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.210  -1.455   0.453  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.202   1.679  -0.340  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.235   1.010  -3.189  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.492   1.182  -2.890  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.529   2.588  -2.554  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.646   0.396  -1.648  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.408   3.468   1.703  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.649   5.203   2.801  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.707   6.085   1.882  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.258   5.000  -1.217  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.352   3.395  -1.447  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.985  -0.422   0.970  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.827  -1.870   0.804  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.625  -5.570   0.348  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.992  -5.526  -1.500  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.345  -4.869   0.005  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.837  -3.302  -1.574  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.073  -4.370  -2.379  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.495  -6.296  -2.200  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.937  -4.370   0.004  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.514  -4.823  -1.347  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.070  -2.312  -2.085  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.010  -2.112   0.200  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.372   0.664  -1.390  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.307  -0.728  -2.063  0.00  0.00           H+0
HETATM  109  H   UNK     0      -9.840  -0.675  -0.281  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.968   0.593   1.688  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.211  -1.107   2.966  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.225   0.825   3.074  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.451  -1.536   3.220  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.516   2.881   3.819  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.947   3.531   2.867  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.532   2.813   2.052  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.039   1.944   4.656  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.574   0.145   4.635  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.399   1.413   5.005  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.769   2.236   1.303  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.298   0.787   3.556  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.426   2.473   3.057  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.742  -0.017   2.036  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.328   1.652   2.180  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.845   3.322   1.146  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.783   3.274  -0.316  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.079   2.987  -0.523  0.00  0.00           H+0
HETATM  128  H   UNK     0       7.590  -2.762  -1.413  0.00  0.00           H+0
HETATM  129  H   UNK     0       9.397  -2.153   0.845  0.00  0.00           H+0
HETATM  130  H   UNK     0       8.124  -3.346   0.711  0.00  0.00           H+0
HETATM  131  H   UNK     0      11.136  -1.843  -0.185  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   59   67                                             
CONECT    4    3    5   68   69                                             
CONECT    5    4    6   57   70                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   71   72   73                                             
CONECT    8    6    9   74                                                  
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   57   77                                             
CONECT   11   10   12   13   54                                             
CONECT   12   11   78   79   80                                             
CONECT   13   11   14   81   82                                             
CONECT   14   13   15   49   83                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   47   84                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20   85                                             
CONECT   19   18   86   87   88                                             
CONECT   20   18   21   31   89                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26   90                                                  
CONECT   26   25   27   91                                                  
CONECT   27   26   28   92                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   93                                                       
CONECT   30   28   24   94                                                  
CONECT   31   20   32   47   95                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   42   96                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   38   97                                             
CONECT   36   35   37   98   99                                             
CONECT   37   36  100                                                       
CONECT   38   35   39   40  101                                             
CONECT   39   38  102                                                       
CONECT   40   38   41   42  103                                             
CONECT   41   40  104                                                       
CONECT   42   40   43   33  105                                             
CONECT   43   42   44  106                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  107  108  109                                             
CONECT   46   44                                                            
CONECT   47   31   48   16  110                                             
CONECT   48   47  111                                                       
CONECT   49   14   50   51  112                                             
CONECT   50   49  113                                                       
CONECT   51   49   52   53   54                                             
CONECT   52   51  114  115  116                                             
CONECT   53   51  117  118  119                                             
CONECT   54   51   55   11  120                                             
CONECT   55   54   56  121  122                                             
CONECT   56   55   57  123  124                                             
CONECT   57   56   58    5   10                                             
CONECT   58   57  125  126  127                                             
CONECT   59    3   60   61  128                                             
CONECT   60   59  129  130                                                  
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61  131                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   16                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   20                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   33                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   58                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   63                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  272    0
END
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3D PDB for NP0003909 (Brasilicardin A)

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SMILES for NP0003909 (Brasilicardin A)
[H]OC(=O)[C@@]([H])(N([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]1([H])C(=C([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C(O[H])=C4[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])N([H])C(=O)C([H])([H])[H])[C@@]3([H])O[H])C([H])([H])[C@@]21C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0003909 (Brasilicardin A)
InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3S)-4-[(1S,4AS,4BS,6S,7S,8as,10as)-6-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-(3-hydroxybenzoyloxy)-6-methyloxan-2-yl]oxy}-7-hydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2-amino-3-methoxybutanoateGenerator
Chemical FormulaC45H68N2O16
Average Mass893.0370 Da
Monoisotopic Mass892.45688 Da
IUPAC Name(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-(3-hydroxybenzoyloxy)-6-methyloxan-2-yl]oxy}-7-hydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-2-amino-3-methoxybutanoic acid
Traditional Name(2S,3S)-4-[(1S,4aS,4bS,6S,7S,8aS,10aS)-6-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-(3-hydroxybenzoyloxy)-6-methyloxan-2-yl]oxy}-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](C[C@H]1C(C)=CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)[C@H](O)[C@H](C[C@@]21C)O[C@@H]1O[C@@H](C)[C@H](OC(=O)C2=CC(O)=CC=C2)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1
InChI KeySAZHWKBRJJLWKC-AWWLABOASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
NocardiaNPAtlas
Nocardia brasiliensis IFM 0406Bacteria
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
logP-0.04ALOGPS
logP-0.53ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.47ChemAxon
pKa (Strongest Basic)8.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area286.25 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity222.32 m³·mol⁻¹ChemAxon
Polarizability95.06 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA012735  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8638849  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10463438  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shigemori H, Komaki H, Yazawa K, Mikami Y, Nemoto A, Tanaka Y, Sasaki T, In Y, Ishida T, Kobayashi J: Brasilicardin A. A Novel Tricyclic Metabolite with Potent Immunosuppressive Activity from Actinomycete Nocardiabrasiliensis. J Org Chem. 1998 Oct 2;63(20):6900-6904. doi: 10.1021/jo9807114. [PubMed:11672311  ]