NP-MRD: Showing NP-Card for Asporyzin C (NP0009431)

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Record Information

Version

2.0

Created at

2020-12-09 06:49:02 UTC

Updated at

2021-07-15 17:03:14 UTC

NP-MRD ID

NP0009431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asporyzin C

Provided By

NPAtlas

Description

Asporyzin C is found in Aspergillus oryzae. Asporyzin C was first documented in 2010 (PMID: 20797856). Based on a literature review very few articles have been published on (1S,12S,15R,16S,17S,20S)-16-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-1,16,20-trimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Icosa-2(10),4,6,8-tetraen-17-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

 70 74  0  0  0  0            999 V2000
   -6.6283    2.3372   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341    1.1827   -0.5655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1488    0.0839   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9973    1.5625    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.7524   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.0754   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -0.5165   -0.7428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6194   -0.1093    0.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0451   -0.8156    1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.3427    0.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1819    1.6524    1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.1383    0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6547    1.4755   -0.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8878    0.1176    0.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1160    0.2444    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -0.6821   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2496   -1.1315   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0610    1.0441    0.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274    0.6576    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333    1.3501    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8070   -0.6197    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -1.3031    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.6799    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.5255   -0.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0524   -0.3901   -1.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081    2.8578   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7299   -0.7991   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5237   -0.1286   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583    0.7496    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    1.1282   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -0.4174    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -0.0440   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.5952   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -0.2309    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -1.8224    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.9391    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9222    2.5963    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    2.5605    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    3.0892   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    2.1383   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    1.3019   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1610   -0.7280    2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    0.7010    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.6383   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -2.3476    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -2.6519   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0713   -3.8039   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -2.0800    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -2.5314   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -3.2544    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    2.0051    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065    2.4003    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.2566    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589   -1.1237    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   -2.3558    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.7636   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.9594   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.6996   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 16  8  1  0  0  0  0
 30 19  1  0  0  0  0
 30 14  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 41  1  0  0  0  0
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  9 45  1  0  0  0  0
 10 46  1  6  0  0  0
 11 47  1  0  0  0  0
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 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 15 52  1  0  0  0  0
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 15 54  1  0  0  0  0
 16 55  1  6  0  0  0
 17 56  1  0  0  0  0
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 18 58  1  0  0  0  0
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 20 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
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 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
M  END

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -6.6283    2.3372   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341    1.1827   -0.5655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1488    0.0839   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9973    1.5625    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.7524   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437   -0.0754   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -0.5165   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6965    1.3427    0.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2496   -1.1315   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853   -0.0513   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    1.0441    0.4185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274    0.6576    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333    1.3501    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    0.7237    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070   -0.6197    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2273   -0.9391    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 70  1  0
M  END


  Mrv1652306242106353D          

 70 74  0  0  0  0            999 V2000
   -6.6283    2.3372   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=C(N([H])C5=C([H])C([H])=C([H])C([H])=C45)[C@]23C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO2/c1-25(2,31)14-8-15-26(3)22-12-11-18-17-20-19-9-6-7-10-21(19)29-24(20)28(18,5)27(22,4)16-13-23(26)30/h6-10,14,18,22-23,29-31H,11-13,15-17H2,1-5H3/b14-8+/t18-,22-,23-,26-,27-,28+/m0/s1

> <INCHI_KEY>
UCZDOMMSHDUFIK-TWQPBVKTSA-N

> <FORMULA>
C28H39NO2

> <MOLECULAR_WEIGHT>
421.625

> <EXACT_MASS>
421.2980795

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.484163323988824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,15R,16S,17S,20S)-16-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-1,16,20-trimethyl-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-17-ol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
5.343107977666666

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.781309684726832

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.859191169077373

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6028927428817404

> <JCHEM_POLAR_SURFACE_AREA>
56.25

> <JCHEM_REFRACTIVITY>
128.1379

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,15R,16S,17S,20S)-16-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-1,16,20-trimethyl-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-17-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
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    3.6576   -2.5314   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4065    2.4003    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.2566    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589   -1.1237    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   -2.3558    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.7636   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -0.9594   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.6996   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  1  6
 16  8  1  0
 30 19  1  0
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 29 24  1  0
  1 32  1  0
  1 33  1  0
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 27 66  1  0
 28 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.628   2.337  -1.406  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.134   1.183  -0.566  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.149   0.084  -0.635  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.997   1.563   0.780  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.786   0.752  -1.025  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.044  -0.075  -0.304  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.699  -0.517  -0.743  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.619  -0.109   0.273  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.045  -0.816   1.569  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.696   1.343   0.477  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.182   1.652   1.776  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.465   2.138   0.280  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.655   1.476  -0.444  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.888   0.118   0.182  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.116   0.244   1.641  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.331  -0.682  -0.204  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.228  -2.157   0.121  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.998  -2.755  -0.599  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.139  -1.986  -0.074  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.514  -2.348  -0.526  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.250  -1.131  -0.054  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.385  -0.051  -0.016  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.061   1.044   0.419  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.327   0.658   0.649  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.433   1.350   1.097  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.670   0.724   1.262  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.807  -0.620   0.975  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.684  -1.303   0.525  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.471  -0.680   0.366  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.077  -0.526  -0.471  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.052  -0.390  -1.974  0.00  0.00           C+0
HETATM   32  H   UNK     0      -7.408   2.858  -0.817  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.133   1.946  -2.326  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.774   2.984  -1.654  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.029   0.408  -0.022  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.730  -0.799  -0.115  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.524  -0.129  -1.637  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.158   0.750   1.315  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.414   1.128  -1.968  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.479  -0.417   0.638  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.494  -0.044  -1.726  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.742  -1.595  -0.905  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.901  -0.231   1.965  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.441  -1.822   1.315  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.227  -0.939   2.268  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.496   1.807  -0.182  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.922   2.596   2.012  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.048   2.561   1.242  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.672   3.089  -0.306  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.519   2.138  -0.428  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.278   1.302  -1.500  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.404   0.850   2.207  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.161  -0.728   2.179  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.117   0.701   1.795  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.349  -0.638  -1.321  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.102  -2.348   1.204  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.108  -2.652  -0.321  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.865  -2.782  -1.677  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.071  -3.804  -0.215  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.140  -2.080   1.032  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.658  -2.531  -1.583  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.840  -3.254   0.052  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.686   2.005   0.552  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.407   2.400   1.341  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.544   1.257   1.612  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.759  -1.124   1.097  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.776  -2.356   0.297  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.039  -0.764  -2.360  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.284  -0.959  -2.485  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.078   0.700  -2.209  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   35   36   37                                             
CONECT    4    2   38                                                       
CONECT    5    2    6   39                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   41   42                                             
CONECT    8    7    9   10   16                                             
CONECT    9    8   43   44   45                                             
CONECT   10    8   11   12   46                                             
CONECT   11   10   47                                                       
CONECT   12   10   13   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   16   30                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   17    8   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   30   60                                             
CONECT   20   19   21   61   62                                             
CONECT   21   20   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   29   67                                                  
CONECT   29   28   21   24                                                  
CONECT   30   22   31   19   14                                             
CONECT   31   30   68   69   70                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
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   -6.1341    1.1827   -0.5655 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6989   -0.5165   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6965    1.3427    0.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1819    1.6524    1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.1383    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8878    0.1176    0.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1160    0.2444    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -0.6821   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 16  8  1  0
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 30 14  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
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  3 37  1  0
  4 38  1  0
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  6 40  1  0
  7 41  1  0
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 31 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉NO₂

Average Mass

421.6250 Da

Monoisotopic Mass

421.29808 Da

IUPAC Name

(1S,12S,15R,16S,17S,20S)-16-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-1,16,20-trimethyl-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-17-ol

Traditional Name

(1S,12S,15R,16S,17S,20S)-16-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-1,16,20-trimethyl-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-17-ol

CAS Registry Number

Not Available

SMILES

CC(C)(O)\C=C\C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1CC3=C(NC4=CC=CC=C34)[C@]21C

InChI Identifier

InChI=1S/C28H39NO2/c1-25(2,31)14-8-15-26(3)22-12-11-18-17-20-19-9-6-7-10-21(19)29-24(20)28(18,5)27(22,4)16-13-23(26)30/h6-10,14,18,22-23,29-31H,11-13,15-17H2,1-5H3/b14-8+/t18-,22-,23-,26-,27-,28+/m0/s1

InChI Key

UCZDOMMSHDUFIK-TWQPBVKTSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus oryzae	NPAtlas	20797856

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.38	ALOGPS
logP	5.34	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	16.86	ChemAxon
pKa (Strongest Basic)	-0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	56.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.14 m³·mol⁻¹	ChemAxon
Polarizability	51.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009110

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26367350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46945861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qiao MF, Ji NY, Liu XH, Li K, Zhu QM, Xue QZ: Indoloditerpenes from an algicolous isolate of Aspergillus oryzae. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5677-80. doi: 10.1016/j.bmcl.2010.08.024. Epub 2010 Aug 8. [PubMed:20797856 ]

Showing NP-Card for Asporyzin C (NP0009431)

MOL for NP0009431 (Asporyzin C)

3D MOL for NP0009431 (Asporyzin C)

3D SDF for NP0009431 (Asporyzin C)

3D-SDF for NP0009431 (Asporyzin C)

PDB for NP0009431 (Asporyzin C)

3D PDB for NP0009431 (Asporyzin C)

SMILES for NP0009431 (Asporyzin C)

INCHI for NP0009431 (Asporyzin C)

Structure for NP0009431 (Asporyzin C)

3D Structure for NP0009431 (Asporyzin C)