NP-MRD: Showing NP-Card for 2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0220265)

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Record Information

Version

2.0

Created at

2022-09-05 21:31:42 UTC

Updated at

2022-09-05 21:31:42 UTC

NP-MRD ID

NP0220265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

2-({6-[(7-Ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,10a-decahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Sagenomella striatispora. Based on a literature review very few articles have been published on 2-({6-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,10a-decahydrophenanthren-1-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223312D          

 45 49  0  0  0  0            999 V2000
   -2.7427   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -3.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -4.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -5.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -4.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -4.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -4.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0144   -5.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -5.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -6.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155   -6.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443   -7.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -6.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -6.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -5.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -3.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  3 45  1  0  0  0  0
M  END


  Mrv1652309052223312D          

 45 49  0  0  0  0            999 V2000
   -2.7427   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -3.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -4.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -5.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -4.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -4.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864   -5.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860   -4.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0144   -5.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -5.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -6.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155   -6.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443   -7.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -6.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -6.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -4.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -5.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -3.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 10 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CCC2C(C=CC3C(C)(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)CC23C)=C1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-5-30(2)9-8-16-15(10-30)6-7-20-31(16,3)11-17(34)27(41)32(20,4)14-43-29-26(40)24(38)22(36)19(45-29)13-42-28-25(39)23(37)21(35)18(12-33)44-28/h5-7,10,16-29,33-41H,1,8-9,11-14H2,2-4H3

> <INCHI_KEY>
IAJMJDCUKLCZIS-UHFFFAOYSA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.11434614351643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,10a-decahydrophenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.6145867986666658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.413314895099305

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.902030958895255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1625795345261727

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999998

> <JCHEM_REFRACTIVITY>
159.21250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.120  -4.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.387  -2.530   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.387  -0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.493   1.127   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.033  -1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.029  -3.690   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.776  -4.413   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.136  -5.136   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.190  -6.675   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.550  -7.398   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.603  -8.937   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.963  -9.660   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.269  -8.844   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.629  -9.567   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.935  -8.751   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.295  -9.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.601  -8.658   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.960  -9.381   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.348 -11.013   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.708 -11.736   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.042 -11.829   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.096 -13.368   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.683 -11.106   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.377 -11.922   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.297  -9.753   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.351 -11.292   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.938  -9.030   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.632  -9.846   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.884  -7.491   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.524  -6.768   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   45                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12   43                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   21   42                                                  
CONECT   42   41                                                            
CONECT   43   10    6   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44    3                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₃

Average Mass

642.7390 Da

Monoisotopic Mass

642.32514 Da

IUPAC Name

2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,10a-decahydrophenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1(CCC2C(C=CC3C(C)(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)CC23C)=C1)C=C

InChI Identifier

InChI=1S/C32H50O13/c1-5-30(2)9-8-16-15(10-30)6-7-20-31(16,3)11-17(34)27(41)32(20,4)14-43-29-26(40)24(38)22(36)19(45-29)13-42-28-25(39)23(37)21(35)18(12-33)44-28/h5-7,10,16-29,33-41H,1,8-9,11-14H2,2-4H3

InChI Key

IAJMJDCUKLCZIS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sagenomella striatispora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Pimarane diterpenoid
Diterpenoid
Hydroxysteroid
12-hydroxysteroid
Terpene glycoside
Phenanthrene
Hydrophenanthrene
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	-1.6	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.21 m³·mol⁻¹	ChemAxon
Polarizability	66.11 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

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

163012839

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0220265)

MOL for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0220265 (2-[(7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2h-phenanthren-1-yl)methoxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)