NP-MRD: Showing NP-Card for 1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone (NP0284159)

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Record Information

Version

1.0

Created at

2022-09-09 11:44:19 UTC

Updated at

2022-09-09 11:44:20 UTC

NP-MRD ID

NP0284159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone

Description

Spongipregnoloside A 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. 1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone is found in Dioscorea spongiosa. It was first documented in 2022 (PMID: 36109246). Based on a literature review a significant number of articles have been published on Spongipregnoloside A (PMID: 36087713) (PMID: 36083970) (PMID: 36082849) (PMID: 36077915) (PMID: 36051722) (PMID: 36050584).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213442D          

 44 49  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    0.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8867    1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9504    0.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  1  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
    8.1622    3.0272   -2.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    2.2815   -1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5833    2.3465   -0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    1.4773   -2.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5360    0.2540   -3.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -0.8365   -2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -0.1420   -1.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7233   -1.0027   -0.9557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7829   -1.8371   -1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8457   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -1.4269   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2404   -1.0349    2.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3010   -1.7126    1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7144    0.4568   -0.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8919    1.3657   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    1.1685   -2.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7191   -0.2482   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 94  1  0
 44 95  1  0
 44 96  1  0
  7 53  1  6
  6 51  1  0
  6 52  1  0
  5 49  1  0
  5 50  1  0
  4 48  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  8 54  1  1
  9 55  1  0
  9 56  1  0
 10 57  1  0
 12 58  1  0
 12 59  1  0
 34 80  1  6
 35 81  1  0
 32 78  1  6
 33 79  1  0
 30 76  1  6
 31 77  1  0
M  END


  Mrv1652309092213442D          

 44 49  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5140   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7943    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6064    0.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8867    1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383    0.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9504    0.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8580   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  1  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0284159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1O[C@@H](OC2[C@@H](O)[C@H](O)C(CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]5C(C)=O)[C@@H]4CC=C3C2)[C@@H](O)C(O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-29(27(39)25(37)23(14-34)43-31)44-30-28(40)26(38)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16?,18-,19-,20+,21-,22-,23?,24-,25+,26?,27-,28-,29?,30-,31+,32-,33+/m0/s1

> <INCHI_KEY>
RNGPDKGOULTCGD-KVQIRICTSA-N

> <FORMULA>
C33H52O11

> <MOLECULAR_WEIGHT>
624.768

> <EXACT_MASS>
624.350962494

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.33988340686024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2R,5S,10S,11S,14S,15S)-5-{[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

> <JCHEM_LOGP>
1.0865971280000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720149791558374

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100264604150723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837682076725

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
157.03960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,5S,10S,11S,14S,15S)-5-{[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.893  -0.445   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.416   1.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.423   2.181   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.907   1.910   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.932   1.274   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.455   2.723   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.925   0.097   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.441   0.368   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.402  -1.351   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.394  -2.529   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.355  -4.248   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.316  -5.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34                                                            
CONECT   36   13   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   11   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    8   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    4    7   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₁₁

Average Mass

624.7680 Da

Monoisotopic Mass

624.35096 Da

IUPAC Name

1-[(1S,2R,5S,10S,11S,14S,15S)-5-{[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1O[C@@H](OC2[C@@H](O)[C@H](O)C(CO)O[C@H]2O[C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]5C(C)=O)[C@@H]4CC=C3C2)[C@@H](O)C(O)[C@H]1O

InChI Identifier

InChI=1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-29(27(39)25(37)23(14-34)43-31)44-30-28(40)26(38)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16?,18-,19-,20+,21-,22-,23?,24-,25+,26?,27-,28-,29?,30-,31+,32-,33+/m0/s1

InChI Key

RNGPDKGOULTCGD-KVQIRICTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dioscorea spongiosa	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

Steroidal glycoside
20-oxosteroid
Pregnane-skeleton
Oxosteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxide
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Carbonyl group
Aldehyde
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030217 )

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	1.09	ChemAxon
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	157.04 m³·mol⁻¹	ChemAxon
Polarizability	68.34 Å³	ChemAxon
Number of Rings	6	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

C00032189

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

52931510

PDB ID

Not Available

ChEBI ID

166783

Good Scents ID

Not Available

References

General References

O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
Polishchuk V, Filatova M, Rusanov E, Shandura M: Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores. Chemistry. 2022 Sep 9. doi: 10.1002/chem.202202168. [PubMed:36082849 ]
Keum SH, Kim WS, Ghassemi Nejad J, Lee JS, Jo YH, Park KY, Kim YR, Jo JH, Lee HG: Evaluation of the Feed Nutritional Value of Noni (Morinda citrifolia) Meal for Holstein Dairy Cows. Animals (Basel). 2022 Aug 26;12(17). pii: ani12172196. doi: 10.3390/ani12172196. [PubMed:36077915 ]
Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
Jayroe M, Aguilar DR, Porter A, Cima M, Chai S, Hayman K: Transmission Analysis of COVID-19 Outbreaks Associated with Places of Worship, Arkansas, May 2020-December 2020. J Relig Health. 2022 Sep 1. pii: 10.1007/s10943-022-01653-y. doi: 10.1007/s10943-022-01653-y. [PubMed:36050584 ]
Belik AA, Khalyavin DD, Matsushita Y, Yamaura K: Triple A-Site Cation Ordering in the Ferrimagnetic Y2CuGaMn4O12 Perovskite. Inorg Chem. 2022 Sep 12;61(36):14428-14435. doi: 10.1021/acs.inorgchem.2c02343. Epub 2022 Aug 31. [PubMed:36044365 ]
Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
Dagdigian PJ: Theoretical investigation of rotationally inelastic collisions of OH(X(2)Pi) with hydrogen atoms. J Chem Phys. 2022 Sep 14;157(10):104305. doi: 10.1063/5.0110724. [PubMed:36109246 ]
LOTUS database [Link]

Showing NP-Card for 1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone (NP0284159)

MOL for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D MOL for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D SDF for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D-SDF for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

PDB for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D PDB for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

SMILES for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

INCHI for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

Structure for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D Structure for NP0284159 (1-[(1s,3as,3bs,7s,9ar,9bs,11as)-7-{[(2r,4s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3s,5r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)