NP-MRD: Showing NP-Card for (2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate (NP0276439)

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Record Information

Version

2.0

Created at

2022-09-09 00:34:02 UTC

Updated at

2022-09-09 00:34:02 UTC

NP-MRD ID

NP0276439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2R,3R,4R,5S,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate 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. (2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate is found in Ornithogalum saundersiae. Based on a literature review very few articles have been published on (2R,3R,4R,5S,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202342D          

 44 48  0  0  1  0            999 V2000
    3.5195    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6274    1.0197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4822    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  1  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
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    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  1  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
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0429   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3245   -0.3531    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 25  1  1  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 11 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END

     RDKit          3D

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 35 34  1  0
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 11 10  1  0
 10  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 43  1  0
 43 44  1  0
 31 33  1  0
 43 11  1  0
 31 15  1  0
 27 16  1  0
 25 19  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 34 84  1  6
 36 88  1  6
 37 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 33 83  1  1
 13 56  1  1
 14 57  1  0
 14 58  1  0
 15 59  1  1
 16 60  1  6
 17 61  1  0
 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  1
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  1
 28 76  1  6
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 11 55  1  1
  8 51  1  6
  9 52  1  0
  9 53  1  0
  9 54  1  0
  6 49  1  1
  7 50  1  0
  5 48  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
 43 99  1  6
 44100  1  0
M  END


  Mrv1652309092202342D          

 44 48  0  0  1  0            999 V2000
    3.5195    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6274    1.0197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4822    1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  1  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
    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  1  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   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  1  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
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3245   -0.3531    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 25  1  1  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 11 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0276439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h8-9,18-19,22-33,37-41H,10-16H2,1-7H3/t18-,19+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+/m1/s1

> <INCHI_KEY>
HXVCDGUJPZAQFA-SUCLZTGISA-N

> <FORMULA>
C35H56O9

> <MOLECULAR_WEIGHT>
620.824

> <EXACT_MASS>
620.392433383

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.82143729691609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate

> <JCHEM_LOGP>
2.4982148896666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.265844386438605

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.270558113302656

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2519363371616471

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
166.26510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate

> <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       6.570   4.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.392   3.889   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.944   4.412   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.664   2.373   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.486   1.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.038   1.903   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.767   3.419   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.860   0.911   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.412   1.434   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.132  -0.605   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.888  -7.500   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.947  -9.510   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.757  -0.136   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.206  -0.659   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   15   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   13   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   11    5   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5S,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetic acid	Generator

Chemical Formula

C₃₅H₅₆O₉

Average Mass

620.8240 Da

Monoisotopic Mass

620.39243 Da

IUPAC Name

(2R,3R,4R,5S,6S)-2-{[(1S,2R,5S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]1O

InChI Identifier

InChI=1S/C35H56O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h8-9,18-19,22-33,37-41H,10-16H2,1-7H3/t18-,19+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+/m1/s1

InChI Key

HXVCDGUJPZAQFA-SUCLZTGISA-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
Ornithogalum saundersiae	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
Cholesterol
Cholesterol-skeleton
Steroidal glycoside
Cholestane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
Diterpenoid
3-beta-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Terpene glycoside
Delta-5-steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.5	ChemAxon
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.27 m³·mol⁻¹	ChemAxon
Polarizability	69.82 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

8636951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10461539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate (NP0276439)

MOL for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

3D MOL for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

3D SDF for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

3D-SDF for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

PDB for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

3D PDB for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

SMILES for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

INCHI for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

Structure for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)

3D Structure for NP0276439 ((2r,3r,4r,5s,6s)-2-{[(1r,2s,3as,3bs,7s,9ar,9bs,10s,11as)-7,10-dihydroxy-1-[(2s,3s)-3-hydroxy-6-methylhept-5-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate)