NP-MRD: Showing NP-Card for 1-O-Deacetylhanamisine (NP0067160)

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Record Information

Version

2.0

Created at

2022-04-28 11:23:30 UTC

Updated at

2022-04-28 11:23:30 UTC

NP-MRD ID

NP0067160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-Deacetylhanamisine

Description

1-O-Deacetylhanamisine is found in Aconitum sanyoense.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282213232D          

 32 39  0  0  1  0            999 V2000
    4.5797    1.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8320    1.6173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7694    0.7822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4963    0.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4332   -0.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6850   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9910    0.5992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3165    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2957   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8512   -1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -0.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7107    0.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5652    0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.7148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0974    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    2.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    3.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    5.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    4.4434    0.0000 C   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
  3  4  1  6  0  0  0
  4  5  1  1  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 10 15  1  0  0  0  0
 16 15  1  6  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  6  0  0  0
  1 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END

     RDKit          3D

 63 70  0  0  0  0  0  0  0  0999 V2000
   -4.9733    2.6196   -2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    1.8234   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    2.3267   -0.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1791    1.6809    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    0.1939    0.4814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8216   -0.3889    1.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2589   -1.7651    1.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -2.7210    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.9934    1.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1882   -1.1135    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -2.2244    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -0.9056   -0.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7814   -0.3162    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -0.2104   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   -0.7181   -1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.4263    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    1.0025    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    1.6151    2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559    1.6369    1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    1.0677    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213    0.4702   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    0.1063   -0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6823    0.5938   -1.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.2892   -0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7327   -1.7832   -0.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1593   -2.2650   -0.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0991   -1.7124   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -0.2239   -0.9563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1671    0.3570   -1.8053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8665    0.0929   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    0.2264   -1.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6484    1.7309   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8211    2.3144   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    3.6971   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    3.4055   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    1.9925    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    2.0673    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.2019    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.2826    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -2.8537    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -3.7120    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.6562    2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -1.1182    3.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.1248    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -2.4323    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -3.1058    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -1.2686   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.9686    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    2.0633    3.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218    2.1198    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757    1.1109   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040    0.0174   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    1.1011    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    0.9427   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -2.1818   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306   -3.3918   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -2.0229   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -2.0793   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1123   -0.0947   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    0.7993   -3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.2145   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    2.1227   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    2.1132   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  1
  9  8  1  0
  8  7  1  0
  7 26  1  0
 26 27  1  0
 28 27  1  1
 28  5  1  0
  5  4  1  0
  4  3  1  0
  3 32  1  0
 32 31  1  0
 31 24  1  0
 24  6  1  0
 24 25  1  0
 24 22  1  1
 22 23  1  0
 22 12  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  3  2  1  0
  2  1  2  3
  2 29  1  0
 29 30  1  0
 25  9  1  0
 21 16  1  0
 11  9  1  0
  6  7  1  0
 25 26  1  0
 31 28  1  0
 29 28  1  0
  6  5  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
  8 40  1  0
  8 41  1  0
 26 56  1  1
 27 57  1  0
 27 58  1  0
  5 38  1  1
  4 36  1  0
  4 37  1  0
  3 35  1  1
 32 62  1  0
 32 63  1  0
 31 61  1  6
  6 39  1  1
 25 55  1  6
 22 53  1  1
 23 54  1  0
 12 47  1  6
 11 45  1  0
 11 46  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
  1 33  1  0
  1 34  1  0
 29 59  1  1
 30 60  1  0
M  END


  Mrv1652304282213232D          

 32 39  0  0  1  0            999 V2000
    4.5797    1.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8320    1.6173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7694    0.7822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4963    0.2466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4332   -0.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6850   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9910    0.5992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3165    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2957   -0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8512   -1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929   -0.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7107    0.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5652    0.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.7148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0974    0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    2.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    3.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012    2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822    5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715    5.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    4.4434    0.0000 C   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
  3  4  1  6  0  0  0
  4  5  1  1  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 10 15  1  0  0  0  0
 16 15  1  6  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  6  0  0  0
  1 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CN3[C@H]4C[C@@]56[C@@H]7C[C@@H](C[C@H]5[C@@]([C@H]37)([C@@H]14)[C@H](O)[C@H](C2)OC(=O)C1=CC=CC=C1)C(=C)[C@H]6O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO4/c1-13-15-8-16-21-27-19(9-15)26(16,22(13)29)10-17-20(27)25(2,12-28(17)21)11-18(23(27)30)32-24(31)14-6-4-3-5-7-14/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,25+,26-,27-/m0/s1

> <INCHI_KEY>
FTUPRBAQRNZGMW-SYMOFHAISA-N

> <FORMULA>
C27H31NO4

> <MOLECULAR_WEIGHT>
433.548

> <EXACT_MASS>
433.225308482

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57015905788887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5S,8R,9S,11R,13R,14S,16S,17R,18R)-2,13-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl benzoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.113051642666667

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.257061486615616

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.533660124835333

> <JCHEM_PKA_STRONGEST_BASIC>
9.172007420111814

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
117.86219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,8R,9S,11R,13R,14S,16S,17R,18R)-2,13-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.549   3.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.153   3.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.036   1.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.393   0.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.275  -0.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.879  -1.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.482  -0.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.583   1.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.324   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.958   1.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.419  -0.101   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.941  -0.537   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.801  -1.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.455  -2.655   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.409  -0.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.027  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.927   0.006   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.522   1.187   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.938  -0.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.842   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.382   1.375   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.863   2.858   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.883   3.890   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.638   5.220   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.352   6.066   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.975   5.375   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.441   7.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.154   8.449   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.244   9.987   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.620  10.678   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.907   9.832   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.817   8.294   0.000  0.00  0.00           C+0
CONECT    1    2   22   24                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4    8   17                                             
CONECT    4    3    5   20                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13   16                                             
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13                                                            
CONECT   15   10   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16    3   18                                                  
CONECT   18   17    5   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    4   21   22                                             
CONECT   21   20                                                            
CONECT   22   20    1                                                       
CONECT   23    2                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁NO₄

Average Mass

433.5480 Da

Monoisotopic Mass

433.22531 Da

IUPAC Name

(1S,2S,3S,5S,8R,9S,11R,13R,14S,16S,17R,18R)-2,13-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl benzoate

Traditional Name

(1S,2S,3S,5S,8R,9S,11R,13R,14S,16S,17R,18R)-2,13-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@]12CN3[C@H]4C[C@@]56[C@@H]7C[C@@H](C[C@H]5[C@@]([C@H]37)([C@@H]14)[C@H](O)[C@H](C2)OC(=O)C1=CC=CC=C1)C(=C)[C@H]6O

InChI Identifier

InChI=1S/C27H31NO4/c1-13-15-8-16-21-27-19(9-15)26(16,22(13)29)10-17-20(27)25(2,12-28(17)21)11-18(23(27)30)32-24(31)14-6-4-3-5-7-14/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,25+,26-,27-/m0/s1

InChI Key

FTUPRBAQRNZGMW-SYMOFHAISA-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
Aconitum sanyoense	Plant	KNApSAcK

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	2.04	ALOGPS
logP	2.11	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.86 m³·mol⁻¹	ChemAxon
Polarizability	47.57 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 1-O-Deacetylhanamisine (NP0067160)

MOL for NP0067160 (1-O-Deacetylhanamisine)

3D MOL for NP0067160 (1-O-Deacetylhanamisine)

3D SDF for NP0067160 (1-O-Deacetylhanamisine)

3D-SDF for NP0067160 (1-O-Deacetylhanamisine)

PDB for NP0067160 (1-O-Deacetylhanamisine)

3D PDB for NP0067160 (1-O-Deacetylhanamisine)

SMILES for NP0067160 (1-O-Deacetylhanamisine)

INCHI for NP0067160 (1-O-Deacetylhanamisine)

Structure for NP0067160 (1-O-Deacetylhanamisine)

3D Structure for NP0067160 (1-O-Deacetylhanamisine)