NP-MRD: Showing NP-Card for perhentidine A (NP0036706)

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Record Information

Version

2.0

Created at

2021-06-20 19:48:33 UTC

Updated at

2021-06-30 00:08:29 UTC

NP-MRD ID

NP0036706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

perhentidine A

Provided By

JEOL Database JEOL Logo

Description

Perhentidine A belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. perhentidine A is found in Alstonia angustifolia and Alstonia macrophylla. perhentidine A was first documented in 2012 (Lim, S. -H., et al.). Based on a literature review very few articles have been published on Perhentidine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121483D          

104112  0  0  0  0            999 V2000
   -3.8295    4.0102   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.7426   -2.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    2.2052   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.2481   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.6243    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    0.9424    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.1821    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.2725    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.1822   -0.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.0831   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    0.9056   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.5312   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    1.4734   -2.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3829    2.8058   -3.6666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3061    2.4509   -5.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    2.6602   -5.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.9530   -5.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    3.4179   -3.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7858    3.9910   -1.7022 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0356    4.7217   -1.1654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1446    3.7289   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    3.4042   -1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.3472   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228    1.5905   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    0.5780   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    0.3160    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.0567    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    2.0726   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    2.9560    0.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    3.0498    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    4.1245   -3.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8765    5.1286   -3.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6218    4.4790   -4.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6669    5.5820   -4.5919 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0327    6.3046   -3.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    5.7695   -2.1411 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311    6.6825   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.1961    1.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0430   -2.6554    1.3806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3378   -3.0946    1.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5229   -4.5780    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -5.1718    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -4.4158   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -6.2453    0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -5.4151    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -5.0525    4.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -3.7217    4.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5405   -2.6933    3.4000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0675   -1.2483    3.7128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0539   -0.1626    3.1670 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -1.0979    3.2250 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9694    0.1113    3.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    3.8835   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9204    4.4903   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0030   -0.7932   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5660    0.9739   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    3.5688   -3.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    3.6789   -5.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    1.9416   -5.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    2.5165   -7.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    2.5839   -3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    4.6713   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    3.1822   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    5.1928   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    1.7866   -3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239   -0.0073   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255   -0.4743    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.8400    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    2.4869    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6730    2.6510    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    4.6936   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811    3.4096   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    5.9163   -4.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    3.9619   -4.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.3002   -5.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6446    7.4798   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    6.1985   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    7.1745   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.9720    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -3.3092    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.7850    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -2.5866    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -3.6348   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -3.9794   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.1083   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -6.4829    2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -3.7405    4.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -3.4721    5.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -2.7682    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1507    4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   -0.4995    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    0.7507    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4907    1.0356    3.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.1116    4.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
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 15 16  1  0  0  0  0
  9  8  1  0  0  0  0
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 33 34  1  0  0  0  0
 11  6  2  0  0  0  0
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  4  3  1  0  0  0  0
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  3 12  2  0  0  0  0
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  7  8  2  0  0  0  0
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M  END

     RDKit          3D

104112  0  0  0  0  0  0  0  0999 V2000
   -3.8295    4.0102   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.7426   -2.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    2.2052   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.2481   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.6243    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    0.9424    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.1821    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.2725    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.1822   -0.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.0831   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6669    5.5820   -4.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    6.3046   -3.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    5.7695   -2.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    6.6825   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121483D          

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M  END
> <DATABASE_ID>
NP0036706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])[C@@]2([H])N(C([H])([H])[H])[C@]([H])(C3=C(C4=C(C([H])=C([H])C([H])=C4[H])N3C([H])([H])[H])C2([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C1=C(OC([H])([H])[H])C([H])=C([H])C2=C1N(C1=C2C([H])([H])[C@]2([H])N(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C(=C([H])OC([H])([H])[C@@]21[H])C(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O5/c1-22(49)26(27-15-38-42-29(17-36(44(38)3)32(27)19-48)24-10-8-9-11-35(24)46(42)5)14-31-40(51-7)13-12-25-30-18-37-34-21-52-20-33(23(2)50)28(34)16-39(45(37)4)43(30)47(6)41(25)31/h8-13,20,26-28,32,34,36-39,48H,14-19,21H2,1-7H3/t26-,27+,28+,32-,34-,36+,37+,38+,39+/m1/s1

> <INCHI_KEY>
PWHZHCVKDMDPAP-FQDGUTNQSA-N

> <FORMULA>
C43H52N4O5

> <MOLECULAR_WEIGHT>
704.912

> <EXACT_MASS>
704.39377079

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.04431476864008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-4-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,16-pentaen-5-yl]-3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.0^{2,10}.0^{4,9}]hexadeca-2(10),4(9),5,7-tetraen-14-yl]butan-2-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.238127468666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.884734136489225

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.411682665723962

> <JCHEM_PKA_STRONGEST_BASIC>
6.498753529519996

> <JCHEM_POLAR_SURFACE_AREA>
89.17

> <JCHEM_REFRACTIVITY>
204.36319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,16-pentaen-5-yl]-3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.0^{2,10}.0^{4,9}]hexadeca-2(10),4(9),5,7-tetraen-14-yl]butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104112  0  0  0  0  0  0  0  0999 V2000
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 33 34  1  0
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 34 35  1  0
 48 40  1  0
 29 30  1  0
  6  5  1  0
 40 39  1  0
 33 81  1  6
  5  4  2  0
 18 67  1  1
  7  6  1  0
 32 80  1  6
  4  3  1  0
 20 70  1  1
 40 41  1  0
 14 63  1  6
  3 12  2  0
 12 11  1  0
 28 23  2  0
  7  8  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 41 45  2  0
 25 26  1  0
  3  2  1  0
 26 27  2  0
 27 28  1  0
 36 37  1  0
 42 44  2  0
 51 52  1  0
 50100  1  0
 50101  1  0
 39 89  1  0
 39 90  1  0
 45 95  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
  5 57  1  0
  4 56  1  0
 13 61  1  0
 13 62  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 47 96  1  0
 47 97  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 31 78  1  0
 31 79  1  0
 19 68  1  0
 19 69  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 52102  1  0
 52103  1  0
 52104  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.829   4.010  -2.349  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.205   2.743  -2.546  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.631   2.205  -1.414  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.287   2.248  -0.188  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.734   1.624   0.925  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.510   0.942   0.811  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.765   0.182   1.743  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.368  -0.273   1.109  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.344   0.182  -0.191  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.388  -0.083  -1.157  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.833   0.906  -0.424  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.389   1.531  -1.586  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.802   1.473  -2.984  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.383   2.806  -3.667  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.306   2.451  -5.153  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.557   2.660  -5.972  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.702   1.953  -5.656  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.952   3.418  -3.138  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.786   3.991  -1.702  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.036   4.722  -1.165  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.145   3.729  -0.986  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.061   3.404  -1.963  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.864   2.347  -1.467  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.923   1.591  -2.006  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.509   0.578  -1.241  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.057   0.316   0.048  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.012   1.057   0.610  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.425   2.073  -0.163  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.396   2.956   0.117  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.678   3.050   1.368  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.077   4.125  -3.271  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.877   5.129  -3.409  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.622   4.479  -4.079  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.667   5.582  -4.592  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.033   6.305  -3.549  0.00  0.00           O+0
HETATM   36  N   UNK     0       2.426   5.769  -2.141  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.431   6.683  -1.595  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.375  -1.196   1.744  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.043  -2.655   1.381  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.338  -3.095   1.918  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.523  -4.578   1.755  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.746  -5.172   0.406  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.616  -4.416  -0.564  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.230  -6.245   0.100  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.523  -5.415   2.801  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.334  -5.053   4.109  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.173  -3.722   4.295  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.541  -2.693   3.400  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.068  -1.248   3.713  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.054  -0.163   3.167  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.326  -1.098   3.225  0.00  0.00           N+0
HETATM   52  C   UNK     0       1.969   0.111   3.729  0.00  0.00           C+0
HETATM   53  H   UNK     0      -4.838   3.884  -1.945  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.229   4.667  -1.709  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.920   4.490  -3.328  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.255   2.727  -0.081  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.264   1.643   1.873  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.691   0.858  -1.613  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.264  -0.517  -0.673  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.003  -0.793  -1.892  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.038   0.781  -3.036  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.566   0.974  -3.599  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.160   3.569  -3.562  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.928   3.679  -5.835  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.322   1.942  -5.670  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.329   2.517  -7.031  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.662   2.584  -3.083  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.074   4.671  -1.669  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.552   3.182  -1.008  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.772   5.193  -0.212  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.279   1.787  -3.013  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.324  -0.007  -1.659  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.526  -0.474   0.631  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.677   0.840   1.618  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.197   2.487   2.145  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.635   4.100   1.669  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.673   2.651   1.220  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.014   4.694  -3.325  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.081   3.410  -4.101  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.216   5.916  -4.097  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.986   3.962  -4.976  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.215   6.300  -5.212  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.117   5.164  -5.226  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.742   6.505  -2.900  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.645   7.480  -2.315  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.378   6.199  -1.338  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.046   7.175  -0.695  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.391  -0.972   1.405  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.830  -3.309   1.782  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.069  -2.785   0.291  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.119  -2.587   1.340  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.031  -3.635  -1.056  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.475  -3.979  -0.048  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.999  -5.108  -1.319  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.697  -6.483   2.725  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.256  -3.740   4.127  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.017  -3.472   5.350  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.615  -2.768   3.623  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.073  -1.151   4.807  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.091  -0.500   3.275  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.945   0.751   3.766  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.020   0.139   3.421  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.491   1.036   3.393  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.971   0.112   4.825  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    4   12    2                                                  
CONECT    4    5    3   56                                                  
CONECT    5    6    4   57                                                  
CONECT    6   11    5    7                                                  
CONECT    7   50    6    8                                                  
CONECT    8   38    9    7                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9   58   59   60                                             
CONECT   11    9    6   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13   14   12   61   62                                             
CONECT   14   13   18   15   63                                             
CONECT   15   14   16   17                                                  
CONECT   16   15   64   65   66                                             
CONECT   17   15                                                            
CONECT   18   33   19   14   67                                             
CONECT   19   20   18   68   69                                             
CONECT   20   21   36   19   70                                             
CONECT   21   29   22   20                                                  
CONECT   22   23   21   31                                                  
CONECT   23   22   28   24                                                  
CONECT   24   23   25   71                                                  
CONECT   25   24   26   72                                                  
CONECT   26   25   27   73                                                  
CONECT   27   26   28   74                                                  
CONECT   28   29   23   27                                                  
CONECT   29   28   21   30                                                  
CONECT   30   29   75   76   77                                             
CONECT   31   22   32   78   79                                             
CONECT   32   36   31   33   80                                             
CONECT   33   32   18   34   81                                             
CONECT   34   33   35   82   83                                             
CONECT   35   34   84                                                       
CONECT   36   20   32   37                                                  
CONECT   37   36   85   86   87                                             
CONECT   38    8   51   88   39                                             
CONECT   39   38   40   89   90                                             
CONECT   40   91   48   39   41                                             
CONECT   41   42   40   45                                                  
CONECT   42   43   41   44                                                  
CONECT   43   42   92   93   94                                             
CONECT   44   42                                                            
CONECT   45   46   41   95                                                  
CONECT   46   45   47                                                       
CONECT   47   48   46   96   97                                             
CONECT   48   47   98   49   40                                             
CONECT   49   51   50   99   48                                             
CONECT   50    7   49  100  101                                             
CONECT   51   38   49   52                                                  
CONECT   52   51  102  103  104                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   45                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
CONECT  101   50                                                            
CONECT  102   52                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  224    0
END

RDKit          3D

104112  0  0  0  0  0  0  0  0999 V2000
   -3.8295    4.0102   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    2.7426   -2.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    2.2052   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    2.2481   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    1.6243    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    0.9424    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    0.1821    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.2725    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.1822   -0.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.0831   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    0.9056   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.5312   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    1.4734   -2.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.8058   -3.6666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3061    2.4509   -5.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    2.6602   -5.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.9530   -5.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    3.4179   -3.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7858    3.9910   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    4.7217   -1.1654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1446    3.7289   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    3.4042   -1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.3472   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228    1.5905   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    0.5780   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    0.3160    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.0567    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    2.0726   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960    2.9560    0.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    3.0498    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    4.1245   -3.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    5.1286   -3.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6218    4.4790   -4.0792 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6669    5.5820   -4.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    6.3046   -3.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    5.7695   -2.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    6.6825   -1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.1961    1.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0430   -2.6554    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -3.0946    1.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5229   -4.5780    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -5.1718    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -4.4158   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -6.2453    0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -5.4151    2.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340   -5.0525    4.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -3.7217    4.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405   -2.6933    3.4000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0675   -1.2483    3.7128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0539   -0.1626    3.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -1.0979    3.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    0.1113    3.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    3.8835   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    4.6667   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    4.4903   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    2.7271   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    1.6428    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.8582   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.5170   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030   -0.7932   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3239   -0.0073   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255   -0.4743    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.8400    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    2.4869    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2146    6.3002   -5.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170    5.1638   -5.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    6.5048   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    7.4798   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    6.1985   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    7.1745   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.9720    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -3.3092    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -2.7850    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -2.5866    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -3.6348   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -3.9794   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.1083   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2560   -3.7405    4.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6152   -2.7682    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1507    4.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   -0.4995    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    0.7507    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    0.1391    3.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    1.0356    3.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.1116    4.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂N₄O₅

Average Mass

704.9120 Da

Monoisotopic Mass

704.39377 Da

IUPAC Name

(3S)-4-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,16-pentaen-5-yl]-3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.0^{2,10}.0^{4,9}]hexadeca-2(10),4(9),5,7-tetraen-14-yl]butan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])[C@@]2([H])N(C([H])([H])[H])[C@]([H])(C3=C(C4=C(C([H])=C([H])C([H])=C4[H])N3C([H])([H])[H])C2([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C1=C(OC([H])([H])[H])C([H])=C([H])C2=C1N(C1=C2C([H])([H])[C@]2([H])N(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C(=C([H])OC([H])([H])[C@@]21[H])C(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C43H52N4O5/c1-22(49)26(27-15-38-42-29(17-36(44(38)3)32(27)19-48)24-10-8-9-11-35(24)46(42)5)14-31-40(51-7)13-12-25-30-18-37-34-21-52-20-33(23(2)50)28(34)16-39(45(37)4)43(30)47(6)41(25)31/h8-13,20,26-28,32,34,36-39,48H,14-19,21H2,1-7H3/t26-,27+,28+,32-,34-,36+,37+,38+,39+/m1/s1

InChI Key

PWHZHCVKDMDPAP-FQDGUTNQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alstonia angustifolia	JEOL database	Lim, S. -H., et al, J. Nat. Prod. 75, 942 (2012)
Alstonia macrophylla	JEOL database	Lim, S. -H., et al, J. Nat. Prod. 75, 942 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Macroline alkaloids

Sub Class

Not Available

Direct Parent

Macroline alkaloids

Alternative Parents

Substituents

Macroline skeleton
Beta-carboline
Pyridoindole
3-alkylindole
N-alkylindole
Indole
Indole or derivatives
Anisole
Phenol ether
Aralkylamine
Alkyl aryl ether
Benzenoid
N-methylpyrrole
Substituted pyrrole
Piperidine
Heteroaromatic compound
Vinylogous ester
1,3-aminoalcohol
Pyrrole
Ketone
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.13	ALOGPS
logP	4.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.17 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	204.36 m³·mol⁻¹	ChemAxon
Polarizability	78.04 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59052162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lim, S. -H., et al. (2012). Lim, S. -H., et al, J. Nat. Prod. 75, 942 (2012). J. Nat. Prod..

Showing NP-Card for perhentidine A (NP0036706)

MOL for NP0036706 (perhentidine A)

3D MOL for NP0036706 (perhentidine A)

3D SDF for NP0036706 (perhentidine A)

3D-SDF for NP0036706 (perhentidine A)

PDB for NP0036706 (perhentidine A)

3D PDB for NP0036706 (perhentidine A)

SMILES for NP0036706 (perhentidine A)

INCHI for NP0036706 (perhentidine A)

Structure for NP0036706 (perhentidine A)

3D Structure for NP0036706 (perhentidine A)