NP-MRD: Showing NP-Card for 12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside (NP0032636)

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Record Information

Version

2.0

Created at

2021-06-19 23:23:18 UTC

Updated at

2021-06-30 00:01:57 UTC

NP-MRD ID

NP0032636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside

Provided By

JEOL Database JEOL Logo

Description

CHEMBL218488 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside is found in Actaea pachypoda. 12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside was first documented in 2007 (Ali, Z., et al.). Based on a literature review very few articles have been published on CHEMBL218488.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101233D          

 98105  0  0  0  0            999 V2000
    2.2096   -0.5418    5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.5309    4.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9169   -2.1514    4.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9155   -2.8809    5.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -3.0486    3.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -3.0498    1.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.7279    1.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0247   -1.7401    0.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1699   -0.4751    0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0258    0.7466    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.3550   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.9436   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.7826   -2.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3179    0.5625   -1.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7232    0.6850   -2.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5779    0.5166   -4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -0.4017   -2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    2.1168   -2.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6116    2.2275   -2.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    3.4150   -3.6579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6551    4.6033   -2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585    5.0270   -2.2364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9344    5.4283   -3.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8959    6.8404   -3.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7451    4.6938   -4.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0030    4.6288   -5.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036    3.2960   -4.3248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1420    2.5611   -5.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559    2.4322   -0.8457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9916    2.3009   -0.1876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3849    0.9315   -0.4288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6088   -0.1432    0.6072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2205    0.4679    0.4805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7640    1.3618    1.6350 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3006    0.7620    2.5773 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9203   -0.5607    2.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0389   -1.7236    2.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.8680    2.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6198   -2.8929    2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -4.2098    2.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560   -4.7490    4.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2761   -5.8253    4.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -5.3380    3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838   -3.6974    5.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.1947    5.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -1.0055    6.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3325    5.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -2.3572    4.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -1.3477    4.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -3.1392    5.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -1.2684    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -2.6565    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -1.7251   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    0.8201    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.6720   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.7041    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -1.5482   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.8422   -3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -1.6425   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    1.3344   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    1.2321   -4.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.6781   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -0.4905   -4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980   -0.2774   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -1.4069   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -0.3816   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    2.8457   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    3.4359   -4.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154    4.2073   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    5.8695   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9235    5.2312   -2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5578    7.0057   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712    5.2479   -5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675    3.9652   -5.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017    2.7407   -3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    1.6846   -5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848    1.7786   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    3.4495   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    3.0651   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    2.5102    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.0987    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -1.1704    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    2.2969    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.6600    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    0.6292    3.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.5171    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -1.6898    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.6893    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -2.7099    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.0787    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805   -4.9565    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -5.4399    5.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -6.1784    5.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -6.6834    4.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624   -4.5784    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960   -5.6929    4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -6.1706    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -3.0638    4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 33 11  1  0  0  0  0
 36  9  1  0  0  0  0
 20 27  1  0  0  0  0
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 29 18  1  0  0  0  0
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M  END

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
    2.2096   -0.5418    5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.5309    4.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9169   -2.1514    4.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9155   -2.8809    5.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -3.0486    3.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -3.0498    1.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.7279    1.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0247   -1.7401    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.4751    0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0258    0.7466    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.3550   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.9436   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.7826   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.5625   -1.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7232    0.6850   -2.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5779    0.5166   -4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -0.4017   -2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    2.1168   -2.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6116    2.2275   -2.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    3.4150   -3.6579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6551    4.6033   -2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585    5.0270   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344    5.4283   -3.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8959    6.8404   -3.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0030    4.6288   -5.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2454   -4.2098    2.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560   -4.7490    4.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2761   -5.8253    4.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -5.3380    3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838   -3.6974    5.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101233D          

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 14 13  1  0  0  0  0
 41 43  1  0  0  0  0
 13 12  1  0  0  0  0
  9 10  1  1  0  0  0
 20 19  1  0  0  0  0
 20 68  1  6  0  0  0
 23 71  1  1  0  0  0
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  8 52  1  0  0  0  0
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 10 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@@]5(O[C@@]5([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O9/c1-17-23-19(43-35(26(17)39)28(44-35)30(4,5)40)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18+,19-,20-,22-,23-,24-,25+,26+,27-,28-,31+,32-,33+,34-,35+/m0/s1

> <INCHI_KEY>
RVPIGHKOAGJIKI-APNXCAQSSA-N

> <FORMULA>
C35H54O9

> <MOLECULAR_WEIGHT>
618.808

> <EXACT_MASS>
618.376783319

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5536435507752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-[(1R,3'S,4R,5R,6S,7R,8R,10S,12R,16R,18S,21R)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxiran]-13-en-7-oloxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.614248205666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.879959985871743

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.163888980567771

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1741569065352477

> <JCHEM_POLAR_SURFACE_AREA>
141.37

> <JCHEM_REFRACTIVITY>
160.36720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-[(1R,3'S,4R,5R,6S,7R,8R,10S,12R,16R,18S,21R)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxiran]-13-en-7-oloxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
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 10 55  1  0
 10 56  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.210  -0.542   5.165  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.506  -1.531   4.033  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.917  -2.151   4.204  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.916  -2.881   5.431  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.254  -3.049   3.024  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.274  -3.050   1.958  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.003  -1.728   1.513  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.025  -1.740   0.329  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.170  -0.475   0.544  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.026   0.747   0.086  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.157  -0.355  -0.203  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.341  -0.944  -1.400  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.604  -0.783  -2.189  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.318   0.563  -1.924  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.723   0.685  -2.616  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.578   0.517  -4.148  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.713  -0.402  -2.136  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.288   2.117  -2.341  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.612   2.228  -2.884  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.813   3.415  -3.658  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.655   4.603  -2.882  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.859   5.027  -2.236  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.934   5.428  -3.256  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.896   6.840  -3.501  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.745   4.694  -4.587  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.003   4.629  -5.276  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.204   3.296  -4.325  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.142   2.561  -5.559  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.356   2.432  -0.846  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.992   2.301  -0.188  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.385   0.932  -0.429  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.609  -0.143   0.607  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.220   0.468   0.481  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.764   1.362   1.635  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.301   0.762   2.577  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.920  -0.561   2.092  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.039  -1.724   2.495  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.359  -0.868   2.638  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.620  -2.893   2.576  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.245  -4.210   2.992  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.056  -4.749   4.137  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.276  -5.825   4.893  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.375  -5.338   3.622  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.384  -3.697   5.055  0.00  0.00           O+0
HETATM   45  H   UNK     0       1.175  -0.195   5.129  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.352  -1.006   6.147  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.867   0.333   5.109  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.793  -2.357   4.138  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.659  -1.348   4.290  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.847  -3.139   5.597  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.947  -1.268   1.191  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.423  -2.656   0.319  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.573  -1.725  -0.621  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.987   0.820   0.603  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.253   0.672  -0.985  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.518   1.704   0.229  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.438  -1.548  -1.855  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.341  -0.842  -3.252  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.245  -1.643  -1.974  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.675   1.334  -2.377  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.856   1.232  -4.556  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.532   0.678  -4.662  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.243  -0.491  -4.417  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.698  -0.277  -2.600  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.372  -1.407  -2.403  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.861  -0.382  -1.053  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.618   2.846  -2.821  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.048   3.436  -4.444  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.215   4.207  -1.601  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.607   5.870  -1.585  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.924   5.231  -2.826  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.558   7.006  -4.200  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.071   5.248  -5.253  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.867   3.965  -5.983  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.902   2.741  -3.685  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.778   1.685  -5.329  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.085   1.779  -0.352  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.733   3.450  -0.693  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.313   3.065  -0.586  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.113   2.510   0.880  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.206   0.099   1.482  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.760  -1.170   0.294  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.376   2.297   1.212  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.617   1.660   2.256  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.154   0.629   3.566  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.083   1.517   2.728  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.001  -1.690   1.986  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.265  -1.689   3.567  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.388  -2.710   2.288  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.916   0.079   2.672  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.080  -4.957   2.222  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.324  -5.440   5.271  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.839  -6.178   5.764  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.051  -6.683   4.250  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.962  -4.578   3.093  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.996  -5.693   4.452  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.203  -6.171   2.932  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.928  -3.064   4.548  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2   38    3    1   48                                             
CONECT    3    5    2    4   49                                             
CONECT    4    3   50                                                       
CONECT    5    6    3   40   39                                             
CONECT    6    7    5                                                       
CONECT    7   38    8    6   51                                             
CONECT    8    7    9   52   53                                             
CONECT    9   36   11    8   10                                             
CONECT   10    9   54   55   56                                             
CONECT   11   12   33    9                                                  
CONECT   12   11   13   57                                                  
CONECT   13   14   12   58   59                                             
CONECT   14   15   60   31   13                                             
CONECT   15   16   18   14   17                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   64   65   66                                             
CONECT   18   29   19   15   67                                             
CONECT   19   18   20                                                       
CONECT   20   27   21   19   68                                             
CONECT   21   22   20                                                       
CONECT   22   23   21   69   70                                             
CONECT   23   25   22   24   71                                             
CONECT   24   23   72                                                       
CONECT   25   27   23   26   73                                             
CONECT   26   25   74                                                       
CONECT   27   20   25   28   75                                             
CONECT   28   27   76                                                       
CONECT   29   18   30   77   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   32   30   14   33                                             
CONECT   32   31   33   81   82                                             
CONECT   33   11   34   32   31                                             
CONECT   34   33   35   83   84                                             
CONECT   35   36   34   85   86                                             
CONECT   36    9   35   38   37                                             
CONECT   37   36   87   88   89                                             
CONECT   38    7   36    2   90                                             
CONECT   39    5   40                                                       
CONECT   40    5   39   41   91                                             
CONECT   41   40   44   42   43                                             
CONECT   42   41   92   93   94                                             
CONECT   43   41   95   96   97                                             
CONECT   44   41   98                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  210    0
END

RDKit          3D

98105  0  0  0  0  0  0  0  0999 V2000
    2.2096   -0.5418    5.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.5309    4.0326 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9169   -2.1514    4.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9155   -2.8809    5.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -3.0486    3.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -3.0498    1.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.7279    1.5126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0247   -1.7401    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.4751    0.5443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0258    0.7466    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.3550   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.9436   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.7826   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.5625   -1.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7232    0.6850   -2.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5779    0.5166   -4.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131   -0.4017   -2.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    2.1168   -2.3413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6116    2.2275   -2.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128    3.4150   -3.6579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6551    4.6033   -2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8585    5.0270   -2.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9344    5.4283   -3.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8959    6.8404   -3.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7451    4.6938   -4.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0030    4.6288   -5.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2036    3.2960   -4.3248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1420    2.5611   -5.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559    2.4322   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    2.3009   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.9315   -0.4288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6088   -0.1432    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    0.4679    0.4805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7640    1.3618    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    0.7620    2.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.5607    2.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0389   -1.7236    2.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.8680    2.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6198   -2.8929    2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -4.2098    2.9918 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560   -4.7490    4.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2761   -5.8253    4.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747   -5.3380    3.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3838   -3.6974    5.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -0.1947    5.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -1.0055    6.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3325    5.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -2.3572    4.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -1.3477    4.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -3.1392    5.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -1.2684    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -2.6565    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -1.7251   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    0.8201    0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    0.6720   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.7041    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -1.5482   -1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.8422   -3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -1.6425   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    1.3344   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    1.2321   -4.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    0.6781   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428   -0.4905   -4.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6980   -0.2774   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -1.4069   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -0.3816   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    2.8457   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    3.4359   -4.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154    4.2073   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6066    5.8695   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9235    5.2312   -2.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5578    7.0057   -4.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0712    5.2479   -5.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675    3.9652   -5.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9017    2.7407   -3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    1.6846   -5.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848    1.7786   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332    3.4495   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    3.0651   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    2.5102    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.0987    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -1.1704    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760    2.2969    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    1.6600    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    0.6292    3.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.5171    2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -1.6898    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.6893    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -2.7099    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.0787    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805   -4.9565    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -5.4399    5.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394   -6.1784    5.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -6.6834    4.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624   -4.5784    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960   -5.6929    4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -6.1706    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277   -3.0638    4.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0
 33 11  1  0
 36  9  1  0
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  8  7  1  0
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 43 97  1  0
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 10 55  1  0
 10 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₉

Average Mass

618.8080 Da

Monoisotopic Mass

618.37678 Da

IUPAC Name

(2S,3R,4S,5R)-2-[(1R,3'S,4R,5R,6S,7R,8R,10S,12R,16R,18S,21R)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxiran]-13-en-7-oloxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@@]5(O[C@@]5([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C35H54O9/c1-17-23-19(43-35(26(17)39)28(44-35)30(4,5)40)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18+,19-,20-,22-,23-,24-,25+,26+,27-,28-,31+,32-,33+,34-,35+/m0/s1

InChI Key

RVPIGHKOAGJIKI-APNXCAQSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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 pachypoda	JEOL database	Ali, Z., et al, J. Nat. Prod. 70, 107 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
22-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxirane
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.01	ALOGPS
logP	2.61	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	160.37 m³·mol⁻¹	ChemAxon
Polarizability	70.55 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23278431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44418830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ali, Z., et al. (2007). Ali, Z., et al, J. Nat. Prod. 70, 107 (2007) . J. Nat. Prod..

Showing NP-Card for 12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside (NP0032636)

MOL for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

3D MOL for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

3D SDF for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

3D-SDF for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

PDB for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

3D PDB for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

SMILES for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

INCHI for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

Structure for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)

3D Structure for NP0032636 (12-deacetoxyactaeaepoxide 3-O-beta-D-xylopyranoside)