NP-MRD: Showing NP-Card for Erinacine Z1 (NP0331834)

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Record Information

Version

1.0

Created at

2023-09-19 12:06:17 UTC

Updated at

2024-04-19 09:53:06 UTC

NP-MRD ID

NP0331834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erinacine Z1

Description

Based on a literature review very few articles have been published on Erinacine U.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104313D          

 73 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  1
 21 63  1  1
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  1
 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  0
 32 73  1  0
M  END


  Mrv1652306242104313D          

 73 76  0  0  0  0            999 V2000
   -0.6873    4.6691    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    3.5871    1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    2.8855    0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0490    1.5390    0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2223    0.4280   -0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4022   -0.4617   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -0.9970    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.9615    2.1757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5560   -0.7578    2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.2786    2.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -1.6851    0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7052   -2.1716   -1.2223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7496   -1.0243   -1.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4758   -0.0679   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.6199   -2.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3260   -0.7665   -2.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0033   -0.3470   -0.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2887   -1.5742    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.5432   -0.6905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3615   -0.1090   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.1817   -0.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4980    0.5221   -0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.4842    0.5697 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1299   -0.8487    0.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6198   -1.2583    1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.8814   -0.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3495   -1.8986   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -1.5887    0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5805   -1.9475    1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    1.7259   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    2.7276   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    3.7952   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    4.7565   -1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    4.2639    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    5.2493    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    5.3860    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    3.4025   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    1.8007    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.3622    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    1.0167   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.0676    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -0.6014    3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -1.6221    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    0.1554    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -0.7466    3.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.5865    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.7878    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -0.9111   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -2.4888    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -2.2836   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -3.1114   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    0.9868   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.1477   -3.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -0.3072   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -2.6311   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.8184   -3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.1330   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -1.3631   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -2.3729   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.4342    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -2.0069    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    0.8605    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3054    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    1.3346    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.5517    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -0.6918   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.2450    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -2.8719    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -2.0632   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -2.2865   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -1.7318    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    1.8136   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    3.7444   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31  3  1  0  0  0  0
 17  5  1  0  0  0  0
 28 21  1  0  0  0  0
 13  6  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  6  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  8 41  1  1  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  1  0  0  0
 21 63  1  1  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  6  0  0  0
 25 67  1  0  0  0  0
 26 68  1  1  0  0  0
 27 69  1  0  0  0  0
 28 70  1  6  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])=C(C([H])=O)[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]3([H])C4=C(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O7/c1-14(2)16-6-7-25(3)8-9-26(4)17(21(16)25)11-19(31-5)15(12-27)10-20(26)33-24-23(30)22(29)18(28)13-32-24/h10,12,14,17-20,22-24,28-30H,6-9,11,13H2,1-5H3/t17-,18-,19-,20+,22+,23-,24+,25-,26-/m1/s1

> <INCHI_KEY>
WUQTXLXCAOVKPK-SIZUUNDKSA-N

> <FORMULA>
C26H40O7

> <MOLECULAR_WEIGHT>
464.599

> <EXACT_MASS>
464.277403628

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.007556715275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,5aR,6S,9R,10aR)-9-methoxy-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.9472021093333325

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403064635551647

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245759001812461

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580879352097

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
124.10119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5aR,6S,9R,10aR)-1-isopropyl-9-methoxy-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -0.6873    4.6691    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    3.5871    1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    2.8855    0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0490    1.5390    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    0.4280   -0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4022   -0.4617   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -0.9970    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.9615    2.1757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5560   -0.7578    2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.2786    2.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -1.6851    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -2.1716   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -1.0243   -1.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4758   -0.0679   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.6199   -2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.7665   -2.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.3470   -0.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2887   -1.5742    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.5432   -0.6905 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3615   -0.1090   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -0.1817   -0.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4980    0.5221   -0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.4842    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -0.8487    0.4781 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6198   -1.2583    1.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.8814   -0.1462 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3495   -1.8986   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -1.5887    0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5805   -1.9475    1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    1.7259   -1.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    2.7276   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    3.7952   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    4.7565   -1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    4.2639    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    5.2493    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    5.3860    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    3.4025   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    1.8007    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.3622    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    1.0167   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.0676    2.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133   -0.6014    3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -1.6221    2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    0.1554    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -0.7466    3.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.5865    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    0.7878    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -0.9111   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -2.4888    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -2.2836   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428   -3.1114   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    0.9868   -2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.1477   -3.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -0.3072   -2.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -2.6311   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.8184   -3.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.1330   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -1.3631   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -2.3729   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.4342    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -2.0069    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    0.8605    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3054    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    1.3346    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.5517    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -0.6918   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.2450    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -2.8719    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -2.0632   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -2.2865   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -1.7318    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    1.8136   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    3.7444   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
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 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 31  3  1  0
 17  5  1  0
 28 21  1  0
 13  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  6
  4 38  1  0
  4 39  1  0
  5 40  1  6
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 10 45  1  0
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 24 66  1  6
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 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  0
 32 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.687   4.669   1.442  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.047   3.587   1.005  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.625   2.886   0.003  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.049   1.539   0.643  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.222   0.428  -0.281  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.402  -0.462  -0.192  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.147  -0.997   0.714  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.127  -0.962   2.176  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.556  -0.758   2.740  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.117  -0.279   2.954  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.315  -1.685   0.023  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.705  -2.172  -1.222  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.750  -1.024  -1.561  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.476  -0.068  -2.426  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.512  -1.620  -2.196  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.326  -0.767  -2.154  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.003  -0.347  -0.709  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.289  -1.574   0.046  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.228   0.543  -0.691  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.361  -0.109  -1.101  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.351  -0.182  -0.097  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.498   0.522  -0.501  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.390   0.484   0.570  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.130  -0.849   0.478  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.620  -1.258   1.706  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.199  -1.881  -0.146  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.349  -1.899  -1.526  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.754  -1.589   0.199  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.580  -1.948   1.535  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.973   1.726  -1.566  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.150   2.728  -1.217  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.001   3.795  -2.197  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.750   4.757  -1.950  0.00  0.00           O+0
HETATM   34  H   UNK     0      -1.651   4.264   1.832  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.153   5.249   2.232  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.923   5.386   0.648  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.577   3.402  -0.233  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.032   1.801   1.086  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.326   1.362   1.451  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.441   1.017  -1.263  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.975  -2.068   2.453  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.413  -0.601   3.825  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.187  -1.622   2.536  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.951   0.155   2.282  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.114  -0.747   3.999  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.104  -0.587   2.573  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.208   0.788   3.181  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.109  -0.911  -0.182  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.744  -2.489   0.668  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.482  -2.284  -2.004  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.143  -3.111  -1.046  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.426   0.987  -2.100  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.083  -0.148  -3.467  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.577  -0.307  -2.498  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.360  -2.631  -1.751  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.798  -1.818  -3.271  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.473   0.133  -2.785  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.558  -1.363  -2.482  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.751  -2.373  -0.575  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.950  -1.434   0.926  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.658  -2.007   0.433  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.370   0.861   0.362  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.019   0.305   0.840  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.119   1.335   0.505  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.846   0.552   1.533  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.982  -0.692  -0.222  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.737  -2.245   1.666  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.443  -2.872   0.289  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.473  -2.063  -1.953  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.143  -2.287  -0.417  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.364  -1.732   2.091  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.444   1.814  -2.512  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.555   3.744  -3.151  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   31   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   17   40                                             
CONECT    6    5    7   13                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10   41                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   45   46   47                                             
CONECT   11    7   12   48   49                                             
CONECT   12   11   13   50   51                                             
CONECT   13   12   14   15    6                                             
CONECT   14   13   52   53   54                                             
CONECT   15   13   16   55   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   16   18   19    5                                             
CONECT   18   17   59   60   61                                             
CONECT   19   17   20   30   62                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   28   63                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   64   65                                             
CONECT   24   23   25   26   66                                             
CONECT   25   24   67                                                       
CONECT   26   24   27   28   68                                             
CONECT   27   26   69                                                       
CONECT   28   26   29   21   70                                             
CONECT   29   28   71                                                       
CONECT   30   19   31   72                                                  
CONECT   31   30   32    3                                                  
CONECT   32   31   33   73                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
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   -1.0490    1.5390    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4022   -0.4617   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -0.9970    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.9615    2.1757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5560   -0.7578    2.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.2786    2.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -1.6851    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -2.1716   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -1.0243   -1.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4758   -0.0679   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.6199   -2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3900    0.4842    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0009    3.7952   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    4.7565   -1.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5577   -1.3631   -2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -2.3729   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -1.4342    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577   -2.0069    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    0.8605    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3054    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    1.3346    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    0.5517    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -0.6918   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.2450    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -2.8719    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -2.0632   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -2.2865   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -1.7318    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    1.8136   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    3.7444   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 31  3  1  0
 17  5  1  0
 28 21  1  0
 13  6  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  6
  4 38  1  0
  4 39  1  0
  5 40  1  6
  8 41  1  1
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  1
 21 63  1  1
 23 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  1
 27 69  1  0
 28 70  1  6
 29 71  1  0
 30 72  1  0
 32 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₇

Average Mass

464.5990 Da

Monoisotopic Mass

464.27740 Da

IUPAC Name

(3aR,5aR,6S,9R,10aR)-9-methoxy-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

Traditional Name

(3aR,5aR,6S,9R,10aR)-1-isopropyl-9-methoxy-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])=C(C([H])=O)[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]3([H])C4=C(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C26H40O7/c1-14(2)16-6-7-25(3)8-9-26(4)17(21(16)25)11-19(31-5)15(12-27)10-20(26)33-24-23(30)22(29)18(28)13-32-24/h10,12,14,17-20,22-24,28-30H,6-9,11,13H2,1-5H3/t17-,18-,19-,20+,22+,23-,24+,25-,26-/m1/s1

InChI Key

WUQTXLXCAOVKPK-SIZUUNDKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental)	qjz@nwafu.edu.cn	Not Available	Not Available	2023-09-19	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	qjz@nwafu.edu.cn	Not Available	Not Available	2023-09-19	View Spectrum

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

Not Available

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	1.98	ALOGPS
logP	1.95	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.1 m³·mol⁻¹	ChemAxon
Polarizability	51.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

78438853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Erinacine Z1 (NP0331834)

MOL for NP0331834 (Erinacine Z1)

3D MOL for NP0331834 (Erinacine Z1)

3D SDF for NP0331834 (Erinacine Z1)

3D-SDF for NP0331834 (Erinacine Z1)

PDB for NP0331834 (Erinacine Z1)

3D PDB for NP0331834 (Erinacine Z1)

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INCHI for NP0331834 (Erinacine Z1)

Structure for NP0331834 (Erinacine Z1)

3D Structure for NP0331834 (Erinacine Z1)