NP-MRD: Showing NP-Card for halichonadin I (NP0040726)

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Record Information

Version

2.0

Created at

2021-06-20 22:48:39 UTC

Updated at

2021-06-30 00:14:48 UTC

NP-MRD ID

NP0040726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

halichonadin I

Provided By

JEOL Database JEOL Logo

Description

Halichonadin I belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. halichonadin I is found in Halichondria sp. halichonadin I was first documented in 2011 (Suto, S., et al.). Based on a literature review very few articles have been published on Halichonadin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100483D          

 86 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    1.8588   -3.6834   -3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -3.2046   -4.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.1393   -4.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    0.3834   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    2.4624   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    4.4644   -4.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    3.0961   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270    4.3400   -2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    4.7065   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.2880   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    5.0495   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    4.9382   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8057    2.6279   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    3.0748   -6.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    3.9426   -5.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    2.3640   -6.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    1.2476   -5.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.6759   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9942   -5.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.1320   -6.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    0.7566    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0
  3  4  1  0
 24 25  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
 34  2  1  0
 34  6  1  0
 27 25  1  0
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 30 31  1  6
 23 22  1  0
 22 19  1  0
 34 14  1  0
  6  8  1  0
  8  9  1  0
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 10 14  1  0
 19 20  1  0
 14 15  1  0
 23 24  2  0
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 19 21  1  0
 10 11  1  0
 22 33  1  0
  6  7  1  1
 25 26  1  0
 11 12  1  0
 33 32  1  0
 11 13  1  0
 19 18  1  1
  2  1  2  3
 15 16  1  0
 32 30  1  0
 16 17  2  0
 23 68  1  0
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 29 78  1  0
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 26 70  1  0
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 26 72  1  0
 18 60  1  0
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 10 50  1  6
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 11 51  1  6
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 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
  1 35  1  0
  1 36  1  0
M  END


  Mrv1652306212100483D          

 86 89  0  0  0  0            999 V2000
   -2.4988   -1.6297   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.6410   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    0.2535   -1.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0463    0.1414   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4252    0.3458    1.1622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1700   -0.5386    1.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6120   -2.0181    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.0849    2.7600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2081   -0.7604    3.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1671   -0.5329    1.9483 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2214   -1.2006    2.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4674   -1.5465    3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -0.3001    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.9883    0.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1847   -0.6425   -0.5117 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   -1.5684   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -2.7686   -0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.9713   -2.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119   -1.6544   -2.9906 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8591   -2.2295   -2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -2.8352   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.6198   -4.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4849    1.8646   -3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    2.9506   -2.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1977    3.7552   -3.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    3.8546   -1.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0498    4.3610   -2.8502 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3322    3.1965   -3.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2766    2.2517   -4.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7503    2.9449   -5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.9977   -4.7252 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3351   -0.1708   -5.1504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1387   -0.3248    0.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7421    2.4624   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8583    3.0961   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270    4.3400   -2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4632    5.0495   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    4.9382   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    3.5927   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    2.6279   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    3.0748   -6.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    3.9426   -5.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    2.3640   -6.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    1.2476   -5.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.6759   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9942   -5.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.1320   -6.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    0.7566    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0  0  0  0
  3  4  1  0  0  0  0
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 34  2  1  0  0  0  0
 34  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
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  6  7  1  1  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
 33 32  1  0  0  0  0
 11 13  1  0  0  0  0
 19 18  1  1  0  0  0
  2  1  2  3  0  0  0
 15 16  1  0  0  0  0
 32 30  1  0  0  0  0
 16 17  2  0  0  0  0
 23 68  1  0  0  0  0
 22 67  1  6  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 32 82  1  0  0  0  0
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 29 77  1  0  0  0  0
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 25 69  1  1  0  0  0
 31 79  1  0  0  0  0
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 26 70  1  0  0  0  0
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 26 72  1  0  0  0  0
 18 60  1  0  0  0  0
  3 37  1  0  0  0  0
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  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
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 10 50  1  6  0  0  0
 14 58  1  1  0  0  0
 15 59  1  0  0  0  0
 11 51  1  6  0  0  0
  7 43  1  0  0  0  0
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  7 45  1  0  0  0  0
 12 52  1  0  0  0  0
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 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])=C4[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N2O/c1-20(2)24-14-18-31(8)16-10-12-22(4)26(31)27(24)32-28(34)33-29(5,6)23-13-17-30(7)15-9-11-21(3)25(30)19-23/h19-21,23-24,26-27H,4,9-18H2,1-3,5-8H3,(H2,32,33,34)/t21-,23-,24-,26+,27-,30+,31+/m0/s1

> <INCHI_KEY>
KUQPDGDACXQVLO-SFPXLYJKSA-N

> <FORMULA>
C31H52N2O

> <MOLECULAR_WEIGHT>
468.77

> <EXACT_MASS>
468.407964302

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
57.1200160687698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(2S,4aR,8S)-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]propan-2-yl}-3-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-yl]urea

> <ALOGPS_LOGP>
7.03

> <JCHEM_LOGP>
7.288544460666669

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.494627183880915

> <JCHEM_PKA_STRONGEST_BASIC>
0.5896540703426176

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
143.9653

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl}-3-[(1S,2S,4aR,8aS)-2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalen-1-yl]urea

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
   -2.4988   -1.6297   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.6410   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6120   -2.0181    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2081   -0.7604    3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.5329    1.9483 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4674   -1.5465    3.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -0.3001    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.9883    0.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0468   -2.8352   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.6198   -4.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9252    0.5925   -3.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    1.8646   -3.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1977    3.7552   -3.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    3.8546   -1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2766    2.2517   -4.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7503    2.9449   -5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.9977   -4.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -0.1708   -5.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -0.3248    0.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0536   -1.7984   -2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -2.3214   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    0.0042   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    1.2908   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344    0.8874   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371   -0.8381   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880    0.1607    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3059   -2.1452    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248   -2.3783    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2347   -0.2771    3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    1.0015    2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -1.8327    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -0.3432    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.5536    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883   -2.1459    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -2.2824    4.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -0.6561    4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.9899    3.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.6260    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.8106    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -0.0209    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -2.0782    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.3123   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.0307   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -2.6512   -2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -1.4672   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -3.0290   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -2.5543   -4.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -3.6834   -3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -3.2046   -4.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.1393   -4.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    0.3834   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    2.4624   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    4.4644   -4.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    3.0961   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270    4.3400   -2.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580    4.7065   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.2880   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    5.0495   -3.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    4.9382   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    3.5927   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    2.6279   -2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    3.0748   -6.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    3.9426   -5.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    2.3640   -6.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    1.2476   -5.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    0.6759   -3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9942   -5.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.1320   -6.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    0.7566    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0
  3  4  1  0
 24 25  1  0
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 33 32  1  0
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  2  1  2  3
 15 16  1  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.499  -1.630  -1.905  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.827  -0.641  -1.058  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.012   0.254  -1.342  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.046   0.141  -0.223  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.425   0.346   1.162  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.170  -0.539   1.427  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.612  -2.018   1.550  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.542  -0.085   2.760  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.208  -0.760   3.060  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.167  -0.533   1.948  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.221  -1.201   2.260  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.467  -1.547   3.736  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.383  -0.300   1.805  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.749  -0.988   0.564  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.185  -0.643  -0.512  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.952  -1.568  -1.170  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.921  -2.769  -0.942  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.748  -0.971  -2.108  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.712  -1.654  -2.991  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.859  -2.229  -2.126  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.047  -2.835  -3.731  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.310  -0.620  -4.040  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.925   0.593  -3.361  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.485   1.865  -3.456  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.170   2.951  -2.631  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.198   3.755  -3.431  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.150   3.855  -1.924  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.050   4.361  -2.850  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.332   3.196  -3.531  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.277   2.252  -4.316  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.750   2.945  -5.615  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.450   0.998  -4.725  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.335  -0.171  -5.150  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.139  -0.325   0.275  0.00  0.00           C+0
HETATM   35  H   UNK     0      -3.054  -1.798  -2.824  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.686  -2.321  -1.711  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.487   0.004  -2.298  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.665   1.291  -1.427  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.834   0.887  -0.381  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.537  -0.838  -0.270  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.188   0.161   1.929  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.148   1.405   1.254  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.306  -2.145   2.389  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.125  -2.378   0.653  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.768  -2.692   1.721  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.235  -0.277   3.589  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.381   1.002   2.743  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.360  -1.833   3.225  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.843  -0.343   4.005  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.003   0.554   1.892  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.288  -2.146   1.708  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.745  -2.282   4.101  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.418  -0.656   4.371  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.461  -1.990   3.867  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.411   0.626   2.390  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.343  -0.811   1.942  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.314  -0.021   0.753  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.868  -2.078   0.583  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.207   0.312  -0.831  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.832   0.031  -2.042  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.653  -2.651  -2.752  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.302  -1.467  -1.476  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.504  -3.029  -1.466  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.077  -2.554  -4.155  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.859  -3.683  -3.064  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.688  -3.205  -4.539  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.129  -1.139  -4.559  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.795   0.383  -2.739  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.742   2.462  -1.829  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.738   4.464  -4.122  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.858   3.096  -4.004  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.827   4.340  -2.750  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.658   4.707  -1.456  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.683   3.288  -1.107  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.463   5.050  -3.594  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.324   4.938  -2.265  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.556   3.593  -4.198  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.806   2.628  -2.752  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.918   3.075  -6.317  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.157   3.943  -5.439  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.526   2.364  -6.127  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.768   1.248  -5.548  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.800   0.676  -3.904  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.710  -0.994  -5.506  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.923   0.132  -6.027  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.925   0.757   0.231  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    3   34    1                                                  
CONECT    3    4    2   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   41   42                                             
CONECT    6    5   34    8    7                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6    9   46   47                                             
CONECT    9    8   10   48   49                                             
CONECT   10    9   14   11   50                                             
CONECT   11   10   12   13   51                                             
CONECT   12   11   52   53   54                                             
CONECT   13   11   55   56   57                                             
CONECT   14   34   10   15   58                                             
CONECT   15   14   16   59                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   60                                                  
CONECT   19   22   20   21   18                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   64   65   66                                             
CONECT   22   23   19   33   67                                             
CONECT   23   22   24   68                                                  
CONECT   24   25   30   23                                                  
CONECT   25   24   27   26   69                                             
CONECT   26   25   70   71   72                                             
CONECT   27   28   25   73   74                                             
CONECT   28   29   27   75   76                                             
CONECT   29   30   28   77   78                                             
CONECT   30   29   24   31   32                                             
CONECT   31   30   79   80   81                                             
CONECT   32   33   30   82   83                                             
CONECT   33   22   32   84   85                                             
CONECT   34    2    6   14   86                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂N₂O

Average Mass

468.7700 Da

Monoisotopic Mass

468.40796 Da

IUPAC Name

1-{2-[(2S,4aR,8S)-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]propan-2-yl}-3-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-yl]urea

Traditional Name

1-{2-[(2S,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yl}-3-[(1S,2S,4aR,8aS)-2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalen-1-yl]urea

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(N([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])=C4[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]12[H]

InChI Identifier

InChI=1S/C31H52N2O/c1-20(2)24-14-18-31(8)16-10-12-22(4)26(31)27(24)32-28(34)33-29(5,6)23-13-17-30(7)15-9-11-21(3)25(30)19-23/h19-21,23-24,26-27H,4,9-18H2,1-3,5-8H3,(H2,32,33,34)/t21-,23-,24-,26+,27-,30+,31+/m0/s1

InChI Key

KUQPDGDACXQVLO-SFPXLYJKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Halichondria sp.	JEOL database	Suto, S., et al, Tetrahedron Lett. 52, 3470 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Urea
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7.03	ALOGPS
logP	7.29	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.49	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.97 m³·mol⁻¹	ChemAxon
Polarizability	57.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

29214505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53387023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suto, S., et al. (2011). Suto, S., et al, Tetrahedron Lett. 52, 3470 (2011). Tetrahedron Lett.

Showing NP-Card for halichonadin I (NP0040726)

MOL for NP0040726 (halichonadin I)

3D MOL for NP0040726 (halichonadin I)

3D SDF for NP0040726 (halichonadin I)

3D-SDF for NP0040726 (halichonadin I)

PDB for NP0040726 (halichonadin I)

3D PDB for NP0040726 (halichonadin I)

SMILES for NP0040726 (halichonadin I)

INCHI for NP0040726 (halichonadin I)

Structure for NP0040726 (halichonadin I)

3D Structure for NP0040726 (halichonadin I)