NP-MRD: Showing NP-Card for 3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+ (NP0040708)

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Record Information

Version

2.0

Created at

2021-06-20 22:47:51 UTC

Updated at

2021-06-30 00:14:46 UTC

NP-MRD ID

NP0040708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+

Provided By

JEOL Database JEOL Logo

Description

3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+ is found in Cimicifuga heracleifolia KOMAROV. 3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+ was first documented in 2011 (Nishida, M. et al.). Based on a literature review very few articles have been published on 3beta,15alpha,16alpha,24alpha-tetrahydroxy25,26,27-trinor-16,24-cyclo-cycloartane-23-one-3-o-beta-d-xylopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100473D          

 91 97  0  0  0  0            999 V2000
    4.7504   -2.6461   -2.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -2.4663   -1.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0810   -3.3259   -0.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3412   -3.0765    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3728   -2.6646    3.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100473D          

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M  END
> <DATABASE_ID>
NP0040708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2(O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]2([H])O[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[C@@]33C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O9/c1-15-12-16(33)24(37)32(39)23(15)28(4)10-11-31-14-30(31)9-8-20(41-25-22(36)21(35)17(34)13-40-25)27(2,3)18(30)6-7-19(31)29(28,5)26(32)38/h15,17-26,34-39H,6-14H2,1-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26-,28-,29-,30-,31+,32-/m1/s1

> <INCHI_KEY>
WTXVPPRUYRPHHB-LSIHZLNKSA-N

> <FORMULA>
C32H50O9

> <MOLECULAR_WEIGHT>
578.743

> <EXACT_MASS>
578.34548319

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.37001530493814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,6R,9R,10S,11R,12S,13R,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.120590891333332

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.360489200404189

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.730999868957388

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4555591102679104

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
146.66700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,6R,9R,10S,11R,12S,13R,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
    4.7504   -2.6461   -2.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -2.4663   -1.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0810   -3.3259   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -3.0765    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169   -3.3610    1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -2.4406    1.6388 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3728   -2.6646    3.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -2.9957    1.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8427   -4.4091    1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -2.8371   -0.3739 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3614   -1.8919   -0.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8328   -0.4077   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -2.1095   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.6370   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.8907   -0.1877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7180    0.5830   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -0.3947   -0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8275   -0.6152   -1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616    0.3990   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635    0.3655    0.2601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6670    1.3868    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0035    0.8811    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2012    0.2874   -1.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5256   -0.1945   -1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5327    0.9491   -1.2329 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8726    0.4783   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4153    1.6293    0.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2775    2.7786    0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9753    2.0607    0.4084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9096    2.5433    1.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735    0.5839    1.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4600    0.3563    2.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    2.0387    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -0.4667    1.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5163   -0.4775    2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -1.5744    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -1.2372    1.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5491   -2.2967    0.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9058   -3.7176    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -2.2948    1.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3913   -2.9674    3.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376   -3.6652   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -1.9511   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -2.4504   -3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3142   -2.9155    3.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0077    0.3063   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -0.1895   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.1577    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -3.1720   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -1.6079   -2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -2.5097   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -1.0155   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610    1.0449   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    1.2744    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -0.5260   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.6338   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    0.1930   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    1.4084   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1267   -0.6248    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1472    0.1283    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5759   -0.6752   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7517   -0.9760   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3400    1.6847   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9501    0.1326   -2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7705    0.9605    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1472    2.4579   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996    2.9038   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6034    3.2293    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385    1.0082    2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    0.5721    3.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -0.6790    2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    2.7495    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    2.1979    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    2.3228    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975   -1.4566    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.6863    3.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    0.4891    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -2.5251    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -1.6763    3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -0.3143    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -3.7305    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -4.0865    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -4.4688    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.2616    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -2.8395    3.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 29 30  1  0
 19 20  1  0
 15 14  1  6
 37 38  1  0
 11 13  1  0
 13 14  1  0
 20 21  1  0
 17 16  1  6
 22 29  1  0
 31 32  1  1
 29 27  1  0
 31 33  1  0
 11 38  1  0
 27 25  1  0
 19 18  1  0
 20 31  1  0
 38 40  1  0
 40  8  1  0
 10 11  1  0
 10  8  1  0
 31 34  1  0
 17 18  1  0
 17 34  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 10  2  1  0
  8  6  1  0
  6  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 17 15  1  0
  6  7  1  0
 34 35  1  0
  8  9  1  6
 35 36  1  0
 40 41  1  0
 15 16  1  0
 36 37  1  0
 11 12  1  1
 15 37  1  0
 38 39  1  6
 25 26  1  0
  4  5  2  0
 22 21  1  0
 22 66  1  1
 25 69  1  6
 26 70  1  0
 27 71  1  1
 28 72  1  0
 29 73  1  6
 30 74  1  0
 24 67  1  0
 24 68  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  1
 18 61  1  0
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 34 81  1  6
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 37 86  1  1
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 16 60  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 40 90  1  1
 10 51  1  6
  6 48  1  1
  3 46  1  0
  3 47  1  0
  2 45  1  6
  1 42  1  0
  1 43  1  0
  1 44  1  0
  7 49  1  0
  9 50  1  0
 41 91  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
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       4.750  -2.646  -2.657  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.907  -2.466  -1.147  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.081  -3.326  -0.643  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.341  -3.076   0.828  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.417  -3.361   1.360  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.217  -2.441   1.639  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.373  -2.665   3.043  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.873  -2.996   1.158  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.843  -4.409   1.448  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.614  -2.837  -0.374  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.361  -1.892  -0.456  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.833  -0.408  -0.488  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.454  -2.110  -1.671  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.002  -1.637  -1.480  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.362  -0.891  -0.188  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.718   0.583  -0.323  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.830  -0.395  -0.048  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.828  -0.615  -1.175  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.962   0.399  -1.101  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.664   0.366   0.260  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.667   1.387   0.268  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.003   0.881   0.178  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.201   0.287  -1.110  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.526  -0.195  -1.300  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.533   0.949  -1.233  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.873   0.478  -1.397  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.415   1.629   0.129  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.277   2.779   0.182  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.975   2.061   0.408  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.910   2.543   1.762  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.674   0.584   1.452  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.460   0.356   2.767  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.156   2.039   1.490  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.514  -0.467   1.326  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.516  -0.478   2.492  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.477  -1.574   2.279  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.443  -1.237   1.096  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.549  -2.297   0.835  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.906  -3.718   0.761  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.691  -2.295   1.882  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.391  -2.967   3.100  0.00  0.00           O+0
HETATM   42  H   UNK     0       4.438  -3.665  -2.908  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.014  -1.951  -3.068  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.698  -2.450  -3.171  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.173  -1.420  -0.960  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.995  -3.072  -1.192  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.874  -4.393  -0.780  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.279  -1.359   1.479  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.314  -2.916   3.162  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.355  -4.497   2.294  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.311  -3.820  -0.765  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.008   0.306  -0.466  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.376  -0.190  -1.414  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.499  -0.158   0.342  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.431  -3.172  -1.946  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.867  -1.608  -2.554  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.659  -2.510  -1.560  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.243  -1.016  -2.350  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.661   1.045  -1.305  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.421   1.274   0.458  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.361  -0.526  -2.162  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.229  -1.634  -1.106  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.685   0.193  -1.899  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.585   1.408  -1.307  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.127  -0.625   0.379  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.147   0.128   0.965  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.576  -0.675  -2.283  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.752  -0.976  -0.564  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.340   1.685  -2.023  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.950   0.133  -2.305  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.771   0.961   0.924  0.00  0.00           H+0
HETATM   72  H   UNK     0     -11.147   2.458  -0.131  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.700   2.904  -0.237  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.603   3.229   1.818  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.338   1.008   2.828  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.849   0.572   3.650  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.810  -0.679   2.843  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.979   2.749   1.627  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.464   2.198   2.322  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.640   2.323   0.570  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.998  -1.457   1.352  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.037  -0.686   3.433  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.016   0.489   2.611  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.999  -2.525   2.123  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.116  -1.676   3.194  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.959  -0.314   1.396  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.012  -3.731   0.168  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.632  -4.087   1.756  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.566  -4.469   0.322  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.947  -1.262   2.143  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.175  -2.840   3.676  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2   10    3    1   45                                             
CONECT    3    4    2   46   47                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    8    4    7   48                                             
CONECT    7    6   49                                                       
CONECT    8   40   10    6    9                                             
CONECT    9    8   50                                                       
CONECT   10   11    8    2   51                                             
CONECT   11   13   38   10   12                                             
CONECT   12   11   52   53   54                                             
CONECT   13   11   14   55   56                                             
CONECT   14   15   13   57   58                                             
CONECT   15   14   17   16   37                                             
CONECT   16   17   15   59   60                                             
CONECT   17   16   18   34   15                                             
CONECT   18   19   17   61   62                                             
CONECT   19   20   18   63   64                                             
CONECT   20   19   21   31   65                                             
CONECT   21   20   22                                                       
CONECT   22   29   23   21   66                                             
CONECT   23   24   22                                                       
CONECT   24   25   23   67   68                                             
CONECT   25   27   24   26   69                                             
CONECT   26   25   70                                                       
CONECT   27   28   29   25   71                                             
CONECT   28   27   72                                                       
CONECT   29   30   22   27   73                                             
CONECT   30   29   74                                                       
CONECT   31   32   33   20   34                                             
CONECT   32   31   75   76   77                                             
CONECT   33   31   78   79   80                                             
CONECT   34   31   17   35   81                                             
CONECT   35   34   36   82   83                                             
CONECT   36   35   37   84   85                                             
CONECT   37   38   36   15   86                                             
CONECT   38   37   11   40   39                                             
CONECT   39   38   87   88   89                                             
CONECT   40   38    8   41   90                                             
CONECT   41   40   91                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  194    0
END

RDKit          3D

91 97  0  0  0  0  0  0  0  0999 V2000
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 14 58  1  0
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 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 40 90  1  1
 10 51  1  6
  6 48  1  1
  3 46  1  0
  3 47  1  0
  2 45  1  6
  1 42  1  0
  1 43  1  0
  1 44  1  0
  7 49  1  0
  9 50  1  0
 41 91  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END

View in JSmol

Synonyms

Value	Source
3b,15a,16a,24a-Tetrahydroxy25,26,27-trinor-16,24-cyclo-cycloartane-23-one-3-O-b-D-xylopyranoside	Generator
3Β,15α,16α,24α-tetrahydroxy25,26,27-trinor-16,24-cyclo-cycloartane-23-one-3-O-β-D-xylopyranoside	Generator

Chemical Formula

C₃₂H₅₀O₉

Average Mass

578.7430 Da

Monoisotopic Mass

578.34548 Da

IUPAC Name

(1S,4R,5R,6R,9R,10S,11R,12S,13R,16R,18S,21R)-9,10,11-trihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]2(O[H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]2([H])O[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[C@@]33C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C32H50O9/c1-15-12-16(33)24(37)32(39)23(15)28(4)10-11-31-14-30(31)9-8-20(41-25-22(36)21(35)17(34)13-40-25)27(2,3)18(30)6-7-19(31)29(28,5)26(32)38/h15,17-26,34-39H,6-14H2,1-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26-,28-,29-,30-,31+,32-/m1/s1

InChI Key

WTXVPPRUYRPHHB-LSIHZLNKSA-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
Actaea heracleifolia	JEOL database	Nishida, M. et al, Chem. Pharm. Bull. 59, 1243 (2011)

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	1.53	ALOGPS
logP	1.12	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	146.67 m³·mol⁻¹	ChemAxon
Polarizability	64.37 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nishida, M. et al. (2011). Nishida, M. et al, Chem. Pharm. Bull. 59, 1243 (2011). Chem. Pharm. Bull..

Showing NP-Card for 3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+ (NP0040708)

MOL for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

3D MOL for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

3D SDF for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

3D-SDF for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

PDB for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

3D PDB for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

SMILES for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

INCHI for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

Structure for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)

3D Structure for NP0040708 (3beta,15alpha,16alpha,24alpha-tetrahydroxy-25,26,27-trinor-16,24-cyclo-cy+)