NP-MRD: Showing NP-Card for (4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one (NP0298153)

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Record Information

Version

2.0

Created at

2022-09-10 09:09:42 UTC

Updated at

2022-09-10 09:09:42 UTC

NP-MRD ID

NP0298153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one

Description

(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Docos-13-en-8-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Docos-13-en-8-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211092D          

 46 51  0  0  1  0            999 V2000
    3.3513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.2513   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
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 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  6  0  0  0
 24 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
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 45 46  1  6
 45 44  1  0
 44 43  1  0
 43 42  2  0
 42 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  1
 17 15  1  0
 15 16  1  1
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  6
 10  4  1  0
 10  9  1  0
 15 45  1  0
 40 42  1  0
 40 20  1  0
 35 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  1
  5 55  1  0
  5 56  1  0
  9 57  1  1
 46102  1  0
 46103  1  0
 46104  1  0
 44100  1  0
 44101  1  0
 43 99  1  0
 17 68  1  6
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  1
 22 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  6
 26 81  1  6
 28 82  1  1
 29 83  1  0
 29 84  1  0
 30 85  1  0
 31 86  1  6
 32 87  1  0
 33 88  1  6
 34 89  1  0
 35 90  1  1
 36 91  1  0
 37 92  1  6
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 14 63  1  0
 14 64  1  0
 12 61  1  1
 13 62  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
M  END


  Mrv1652309102211092D          

 46 51  0  0  1  0            999 V2000
    3.3513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6013   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6013   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -4.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2513   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.4914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  4 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  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  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  6  0  0  0
 24 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0298153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC(=O)O[C@H]2[C@]3(C)CC=C4[C@H](CC[C@@H]5C(C)(C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)[C@@]3(C)C[C@@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-17(2)20-13-25(40)45-31-34(6)12-11-18-19(35(34,7)15-24(39)36(20,31)8)9-10-23-32(3,4)29(21(38)14-33(18,23)5)46-30-28(43)27(42)26(41)22(16-37)44-30/h11,17,19-24,26-31,37-39,41-43H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23+,24+,26+,27-,28+,29+,30-,31-,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
LZBTXWQJIPJEOU-HUJBBWHYSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.43558303320037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-8-one

> <JCHEM_LOGP>
2.204163715

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.145044740220595

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203698718704615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9731355256704903

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
168.66040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-6-isopropyl-2,5,11,15,19,19-hexamethyl-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.256  -1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.796  -1.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566   0.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.796  -6.517   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.106  -5.184   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.656  -6.517   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.426  -7.851   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.656  -9.185   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.116  -9.185   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      23.966  -7.851   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.736  -9.185   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      24.736  -6.517   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.276  -6.517   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      23.966  -5.184   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.736  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.116  -6.517   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9    4   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   45                                             
CONECT   16   15                                                            
CONECT   17   15   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   37                                                  
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   24   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   20   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   17   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    9   15   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

Traditional Name

(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-6-isopropyl-2,5,11,15,19,19-hexamethyl-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-8-one

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC(=O)O[C@H]2[C@]3(C)CC=C4[C@H](CC[C@@H]5C(C)(C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]45C)[C@@]3(C)C[C@@H](O)[C@]12C

InChI Identifier

InChI=1S/C36H58O10/c1-17(2)20-13-25(40)45-31-34(6)12-11-18-19(35(34,7)15-24(39)36(20,31)8)9-10-23-32(3,4)29(21(38)14-33(18,23)5)46-30-28(43)27(42)26(41)22(16-37)44-30/h11,17,19-24,26-31,37-39,41-43H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23+,24+,26+,27-,28+,29+,30-,31-,33+,34-,35+,36-/m0/s1

InChI Key

LZBTXWQJIPJEOU-HUJBBWHYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Diterpene lactone
Naphthopyran
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Naphthalene
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen 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	2.2	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	168.66 m³·mol⁻¹	ChemAxon
Polarizability	72.44 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163064145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one (NP0298153)

MOL for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D MOL for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D SDF for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D-SDF for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

PDB for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D PDB for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

SMILES for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

INCHI for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

Structure for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D Structure for NP0298153 ((4r,4as,5r,6ar,6br,8as,10s,11r,12as,14ar,14bs)-5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)