NP-MRD: Showing NP-Card for (1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate (NP0150547)

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Record Information

Version

2.0

Created at

2022-09-02 06:40:57 UTC

Updated at

2022-09-02 06:40:57 UTC

NP-MRD ID

NP0150547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate

Description

CHEMBL3360246 belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. (1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate is found in Marsdenia tenacissima. Based on a literature review very few articles have been published on CHEMBL3360246.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208402D          

 50 56  0  0  1  0            999 V2000
    7.6670    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0427    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6988    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6064    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9821    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0109   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3867   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2943    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0745    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 28 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 15  1  6  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
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    9.7302   -0.1329    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1285    1.3850   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    0.8335   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7335   -0.3296   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    1.5491   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    1.0554   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 12 34  1  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 38  3  1  0
 49 40  1  0
 34  7  1  0
 33 10  1  0
 17 15  1  0
 24 17  1  0
 33 15  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  1
  4 55  1  0
  4 56  1  0
  5 57  1  1
  7 58  1  1
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 11 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  6
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  1
 22 76  1  0
 22 77  1  0
 22 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  6
 27 83  1  0
 28 84  1  6
 31 85  1  0
 31 86  1  0
 31 87  1  0
 33 88  1  1
 34 89  1  0
 34 90  1  0
 36 91  1  1
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  6
 40 96  1  6
 42 97  1  6
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  1
 45102  1  0
 46103  1  1
 48104  1  0
 48105  1  0
 48106  1  0
 49107  1  1
 50108  1  0
M  END


  Mrv1652309022208402D          

 50 56  0  0  1  0            999 V2000
    7.6670    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0427    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6988    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6064    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9821    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0109   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3867   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5450   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5048    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5338    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0776    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7018    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3549   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.1594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2018    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8261    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9185    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    1.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0109    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624    2.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0745    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    2.9852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5139    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336    4.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8897    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 15  1  6  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0150547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]44CC[C@H](C(C)=O)[C@@]4(C)[C@H](O)[C@@H](OC(C)=O)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O13/c1-17(38)23-11-14-37-35(23,6)32(42)30(47-20(4)39)31-34(5)12-10-22(15-21(34)9-13-36(31,37)50-37)48-25-16-24(43-7)28(19(3)45-25)49-33-27(41)29(44-8)26(40)18(2)46-33/h18-19,21-33,40-42H,9-16H2,1-8H3/t18-,19-,21+,22+,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33+,34+,35+,36+,37-/m1/s1

> <INCHI_KEY>
ITXVKLFFCLEGHM-SEGGQGBKSA-N

> <FORMULA>
C37H58O13

> <MOLECULAR_WEIGHT>
710.858

> <EXACT_MASS>
710.387741928

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.25360387135346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl acetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.9799103420000028

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.146758750825807

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.275467023558981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4078136605689036

> <JCHEM_POLAR_SURFACE_AREA>
171.97

> <JCHEM_REFRACTIVITY>
173.88240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      14.312   0.592   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.788   2.040   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.272   2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.280   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.764   1.405   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.771   0.228   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.255   0.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.732   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.216   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.223   1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.700   2.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.746  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.754  -1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.238  -1.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.715   0.135   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.722  -1.043   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.199   0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.017  -0.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.292   0.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.864   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.809   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.335   2.809   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.229   4.447   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.325   1.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.996   3.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.668   3.032   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.145   4.480   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.184   2.761   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.177   3.938   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.654   5.386   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.138   5.657   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.646   6.564   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.707   1.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.262  -0.678   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.241   2.854   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.233   4.031   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.710   5.479   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.749   3.760   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.742   4.937   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.258   4.666   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.781   3.218   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.297   2.947   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.820   1.498   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.290   4.124   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.806   3.853   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.767   5.572   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.759   6.750   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.236   8.198   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.251   5.843   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.727   7.292   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   33                                             
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   33                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   10   15                                                  
CONECT   34   12    7                                                       
CONECT   35    5   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    3   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   40   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₃

Average Mass

710.8580 Da

Monoisotopic Mass

710.38774 Da

IUPAC Name

(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecan-9-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]44CC[C@H](C(C)=O)[C@@]4(C)[C@H](O)[C@@H](OC(C)=O)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C37H58O13/c1-17(38)23-11-14-37-35(23,6)32(42)30(47-20(4)39)31-34(5)12-10-22(15-21(34)9-13-36(31,37)50-37)48-25-16-24(43-7)28(19(3)45-25)49-33-27(41)29(44-8)26(40)18(2)46-33/h18-19,21-33,40-42H,9-16H2,1-8H3/t18-,19-,21+,22+,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33+,34+,35+,36+,37-/m1/s1

InChI Key

ITXVKLFFCLEGHM-SEGGQGBKSA-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
Marsdenia tenacissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxepane
Oxane
Cyclic alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen 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	2.09	ALOGPS
logP	1.98	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.88 m³·mol⁻¹	ChemAxon
Polarizability	77.25 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

58133960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118724166

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate (NP0150547)

MOL for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

3D MOL for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

3D SDF for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

3D-SDF for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

PDB for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

3D PDB for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

SMILES for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

INCHI for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

Structure for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)

3D Structure for NP0150547 ((1s,3r,6s,7s,8s,9s,10s,11s,14s,16s)-6-acetyl-14-{[(2r,4r,5r,6r)-5-{[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-9-yl acetate)