NP-MRD: Showing NP-Card for Cochlearoid C (NP0014208)

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Record Information

Version

2.0

Created at

2021-01-05 23:26:23 UTC

Updated at

2021-07-15 17:16:40 UTC

NP-MRD ID

NP0014208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cochlearoid C

Provided By

NPAtlas

Description

Cochlearoid C is found in Ganoderma. Based on a literature review very few articles have been published on Cochlearoid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107003D          

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M  END

     RDKit          3D

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    3.3871    0.2863    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    1.3613    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    0.3119    3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4066   -0.5614   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  1
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 41 90  1  0
M  END

  Mrv1652307042107003D          

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 41 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2O[C@@]34C5=C(O[C@@](C(=O)OC([H])([H])[H])(C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[H])C([H])([H])[H])C4([H])[H])C([H])=C([H])C(O[H])=C5C2=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O6/c1-23(2)10-8-11-25(5)12-9-13-26(6)14-15-27-20-28(39)21-29-33-31(40)16-17-32-34(33)38(44-35(27)29)22-37(43-32,36(41)42-7)19-18-30(38)24(3)4/h10,12,14,16-17,20-21,30,39-40H,3,8-9,11,13,15,18-19,22H2,1-2,4-7H3/b25-12+,26-14+/t30-,37-,38+/m0/s1

> <INCHI_KEY>
CJGJKNWCOPSVLD-AQZWAIHVSA-N

> <FORMULA>
C38H46O6

> <MOLECULAR_WEIGHT>
598.78

> <EXACT_MASS>
598.329439201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.40014071286046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,5S)-10,14-dihydroxy-2-(prop-1-en-2-yl)-16-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-6,18-dioxapentacyclo[9.7.1.1^{1,5}.0^{7,19}.0^{12,17}]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
8.880263925000001

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.840124558424256

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.090317040431785

> <JCHEM_PKA_STRONGEST_BASIC>
-4.623881168187843

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
177.0456

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,5S)-10,14-dihydroxy-2-(prop-1-en-2-yl)-16-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-6,18-dioxapentacyclo[9.7.1.1^{1,5}.0^{7,19}.0^{12,17}]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 94  0  0  0  0  0  0  0  0999 V2000
   -3.2331   -2.1631   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -2.4311   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -3.9041   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -1.5093    0.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0779   -1.9959    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6845   -1.2690    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410    0.2025    1.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5837    1.0830    2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4352    1.3651    3.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6521    1.6643    1.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6052    2.5280    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    0.6046    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125   -0.0722    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0271    0.1970    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    0.8903   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    1.0140    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.3366    1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.8056    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.7425    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.3849    2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.7242    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.9188    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -1.6428   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593   -1.2370    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4066   -0.0825    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858   -1.8971   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -1.0382   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0020    0.1952   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3263    0.3831   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2847   -0.6812   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8360    1.6273    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.7059   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.2767   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    2.9592   -2.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    2.1735   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.4850   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    1.3711   -1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    2.0378   -2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    2.7152   -3.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    2.0581   -2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951    1.3949   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2360    0.7293   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.6938   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9997    0.0689    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -3.0383   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -1.2321   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -4.0810    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005   -4.1559   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -4.5352   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -1.8145    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6624   -1.8213   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230   -3.0559    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817   -1.3198    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007   -1.5631    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1677    3.5280    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1491    2.1532    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373    2.7757    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    0.2362    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    1.7053    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    0.9663    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.1784    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.6046    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    0.2863    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    1.3613    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    0.3119    3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -2.4506    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -2.1698    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    0.0230    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -0.5614   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -2.4739   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.8700    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -0.0770    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   -0.2954    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060   -2.7556   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298   -2.3884    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0078   -0.7540   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3801   -1.6837   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743    1.0215   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829   -0.8464   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961   -1.6163   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3017   -0.4127   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750    1.4621    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    2.0948   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0595    2.4221    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    1.8116   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    3.9463   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    2.6288   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    3.2191   -4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484    2.5914   -3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8660    1.4394   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 16 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 13  4  1  0
 36 15  1  0
 43 37  1  0
 44  7  1  0
 43 13  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.233  -2.163  -1.401  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.990  -2.431  -0.407  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.296  -3.904  -0.131  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.636  -1.509   0.546  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.078  -1.996   0.733  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.684  -1.269   1.913  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.641   0.203   1.427  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.584   1.083   2.077  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.435   1.365   3.329  0.00  0.00           O+0
HETATM   10  O   UNK     0      -8.652   1.664   1.464  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.605   2.528   2.001  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.211   0.605   1.605  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.412  -0.072   0.446  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.027   0.197   0.729  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.193   0.890  -0.133  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.838   1.014   0.212  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.300   0.337   1.408  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.574  -0.806   0.915  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.840  -0.743   1.297  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.295   0.385   2.159  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.920  -1.724   0.860  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.954  -0.919   0.104  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.146  -1.643  -0.373  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.359  -1.237   0.072  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.407  -0.083   1.028  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.586  -1.897  -0.366  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.520  -1.038  -1.152  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.002   0.195  -0.530  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.326   0.383  -0.301  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.285  -0.681  -0.687  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.836   1.627   0.319  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.031   1.706  -0.603  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.424   2.277  -1.758  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.440   2.959  -2.564  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.772   2.174  -2.136  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.612   1.485  -1.308  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.064   1.371  -1.624  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.583   2.038  -2.680  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.830   2.715  -3.608  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.984   2.058  -2.868  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.795   1.395  -1.966  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.236   0.729  -0.909  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.849   0.694  -0.712  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.000   0.069   0.036  0.00  0.00           O+0
HETATM   45  H   UNK     0      -2.855  -3.038  -1.990  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.908  -1.232  -1.773  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.310  -4.081   0.963  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.301  -4.156  -0.526  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.562  -4.535  -0.633  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.166  -1.815   1.560  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.662  -1.821  -0.198  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.023  -3.056   1.021  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.982  -1.320   2.763  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.701  -1.563   2.154  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.168   3.528   2.270  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.149   2.153   2.866  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.337   2.776   1.176  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.773   0.236   2.535  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.138   1.705   1.508  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.211   0.966   2.124  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.180  -0.178   1.913  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.232  -1.605   0.311  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.387   0.286   2.337  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.121   1.361   1.693  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.843   0.312   3.180  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.453  -2.451   0.193  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.417  -2.170   1.738  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.244   0.023   0.606  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.407  -0.561  -0.825  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.122  -2.474  -1.053  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.176   0.870   0.554  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.412  -0.077   1.494  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.711  -0.295   1.901  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.306  -2.756  -1.045  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.130  -2.388   0.476  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.008  -0.754  -2.110  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.380  -1.684  -1.508  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.374   1.022  -0.249  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.283  -0.846  -1.791  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.996  -1.616  -0.127  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.302  -0.413  -0.334  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.175   1.462   1.358  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.667   2.095  -0.280  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.059   2.422   0.386  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.100   1.812  -0.347  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.589   3.946  -2.436  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.078   2.629  -3.052  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.151   3.219  -4.397  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.348   2.591  -3.713  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.866   1.439  -2.146  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   13   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   12   44                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   55   56   57                                             
CONECT   12    7   13   58   59                                             
CONECT   13   12   14    4   43                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18   60   61                                             
CONECT   18   17   19   62                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   63   64   65                                             
CONECT   21   19   22   66   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   24   70                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   71   72   73                                             
CONECT   26   24   27   74   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   78                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   79   80   81                                             
CONECT   31   29   82   83   84                                             
CONECT   32   16   33   85                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   86                                                       
CONECT   35   33   36   87                                                  
CONECT   36   35   37   15                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   88                                                       
CONECT   40   38   41   89                                                  
CONECT   41   40   42   90                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   37   13                                                  
CONECT   44   42    7                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  188    0
END

RDKit          3D

90 94  0  0  0  0  0  0  0  0999 V2000
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   -3.9904   -2.4311   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6360   -1.5093    0.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0779   -1.9959    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0020    0.1952   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2847   -0.6812   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8360    1.6273    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.7059   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.2767   -1.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    2.9592   -2.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    2.1735   -2.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.4850   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    1.3711   -1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    2.0378   -2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    2.7152   -3.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    2.0581   -2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951    1.3949   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2360    0.7293   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486    0.6938   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9997    0.0689    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9083   -1.2321   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6624   -1.8213   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7007   -1.5631    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1491    2.1532    2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3373    2.7757    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    0.2362    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    1.7053    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105    0.9663    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.1784    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -1.6046    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    0.2863    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    1.3613    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    0.3119    3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -2.4506    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -2.1698    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    0.0230    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -0.5614   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -2.4739   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.8700    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123   -0.0770    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8660    1.4394   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 16 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 13  4  1  0
 36 15  1  0
 43 37  1  0
 44  7  1  0
 43 13  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  1
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1R,2S,5S)-10,14-dihydroxy-2-(prop-1-en-2-yl)-16-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-6,18-dioxapentacyclo[9.7.1.1,.0,.0,]icosa-7(19),8,10,12(17),13,15-hexaene-5-carboxylic acid	Generator

Chemical Formula

C₃₈H₄₆O₆

Average Mass

598.7800 Da

Monoisotopic Mass

598.32944 Da

IUPAC Name

methyl (1R,2S,5S)-10,14-dihydroxy-2-(prop-1-en-2-yl)-16-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-6,18-dioxapentacyclo[9.7.1.1^{1,5}.0^{7,19}.0^{12,17}]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CC[C@@H](C(C)=C)[C@@]3(C1)OC1=C(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)C=C(O)C=C1C1=C(O)C=CC(O2)=C31

InChI Identifier

InChI=1S/C38H46O6/c1-23(2)10-8-11-25(5)12-9-13-26(6)14-15-27-20-28(39)21-29-33-31(40)16-17-32-34(33)38(44-35(27)29)22-37(43-32,36(41)42-7)19-18-30(38)24(3)4/h10,12,14,16-17,20-21,30,39-40H,3,8-9,11,13,15,18-19,22H2,1-2,4-7H3/b25-12+,26-14+/t30-,37-,38+/m0/s1

InChI Key

CJGJKNWCOPSVLD-AQZWAIHVSA-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
Ganoderma	NPAtlas	26024438

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	7.35	ALOGPS
logP	8.88	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.09	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.05 m³·mol⁻¹	ChemAxon
Polarizability	70.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019220

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122376975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cochlearoid C (NP0014208)

MOL for NP0014208 (Cochlearoid C)

3D MOL for NP0014208 (Cochlearoid C)

3D SDF for NP0014208 (Cochlearoid C)

3D-SDF for NP0014208 (Cochlearoid C)

PDB for NP0014208 (Cochlearoid C)

3D PDB for NP0014208 (Cochlearoid C)

SMILES for NP0014208 (Cochlearoid C)

INCHI for NP0014208 (Cochlearoid C)

Structure for NP0014208 (Cochlearoid C)

3D Structure for NP0014208 (Cochlearoid C)