NP-MRD: Showing NP-Card for 4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one (NP0146818)

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Record Information

Version

2.0

Created at

2022-09-02 02:17:37 UTC

Updated at

2022-09-02 02:17:37 UTC

NP-MRD ID

NP0146818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one

Description

4-[3-(5,11-Dihydroxy-2,15-dimethyl-8-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one is found in Ajuga nipponensis. 4-[3-(5,11-Dihydroxy-2,15-dimethyl-8-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514412D          

 48 53  0  0  0  0            999 V2000
    1.7372   -5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -5.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -5.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -5.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -5.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   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
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  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
    6.3580    0.1019    0.0000 O   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  0  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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    6.0201   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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  7  6  1  0
  6  5  1  0
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  3  4  2  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  8  6  1  0
 47 15  1  0
 39 30  1  0
 47 18  1  0
 44 20  1  0
 42 24  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  6
  2 52  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  8 57  1  1
  9 58  1  0
  9 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  6
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 19 69  1  0
 21 70  1  0
 24 71  1  6
 25 72  1  0
 25 73  1  0
 26 74  1  6
 27 75  1  0
 28 76  1  1
 41 88  1  0
 41 89  1  0
 43 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  1
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 30 77  1  1
 32 78  1  1
 33 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  6
 36 83  1  0
 37 84  1  1
 38 85  1  0
 39 86  1  6
 40 87  1  0
M  END


  Mrv1533004231514412D          

 48 53  0  0  0  0            999 V2000
    1.7372   -5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -5.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -5.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -5.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -5.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   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
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  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
    6.3580    0.1019    0.0000 O   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  0  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  0  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  0  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  0  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
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -5.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   -6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(=O)C(C)C1CC(=O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(CC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O13/c1-15-17(16(2)46-30(15)43)10-26(39)34(5,44)25-7-9-35(45)19-11-21(37)20-12-22(38)23(13-32(20,3)18(19)6-8-33(25,35)4)47-31-29(42)28(41)27(40)24(14-36)48-31/h11,15-18,20,22-25,27-29,31,36,38,40-42,44-45H,6-10,12-14H2,1-5H3

> <INCHI_KEY>
GKRRLQHVGFYNKQ-UHFFFAOYSA-N

> <FORMULA>
C35H52O13

> <MOLECULAR_WEIGHT>
680.788

> <EXACT_MASS>
680.340791734

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.28573091201818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-(5,11-dihydroxy-2,15-dimethyl-8-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.18126527433333398

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.81116191451444

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.134927980419983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553323354

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
167.6489

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(5,11-dihydroxy-2,15-dimethyl-8-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       3.243 -10.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.794  -9.563   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.520 -10.427   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.696  -9.482   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.175  -9.910   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.173  -8.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.037  -6.759   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.793  -7.416   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.785  -8.593   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.262 -10.042   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.771 -10.948   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.746 -10.313   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.223 -11.761   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.753  -9.135   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.238  -9.406   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.277  -7.687   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   35                                             
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   24   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   20   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   15   18   36                                             
CONECT   36   35                                                            
CONECT   37   28   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₃

Average Mass

680.7880 Da

Monoisotopic Mass

680.34079 Da

IUPAC Name

4-[3-(5,11-dihydroxy-2,15-dimethyl-8-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one

Traditional Name

4-[3-(5,11-dihydroxy-2,15-dimethyl-8-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-14-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(=O)C(C)C1CC(=O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(CC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H52O13/c1-15-17(16(2)46-30(15)43)10-26(39)34(5,44)25-7-9-35(45)19-11-21(37)20-12-22(38)23(13-32(20,3)18(19)6-8-33(25,35)4)47-31-29(42)28(41)27(40)24(14-36)48-31/h11,15-18,20,22-25,27-29,31,36,38,40-42,44-45H,6-10,12-14H2,1-5H3

InChI Key

GKRRLQHVGFYNKQ-UHFFFAOYSA-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
Ajuga nipponensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Cholestane-skeleton
Ecdysteroid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-oxosteroid
Steroid lactone
Bile acid, alcohol, or derivatives
21-oxosteroid
20-hydroxysteroid
3-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-hydroxy-delta-7-steroid
14-hydroxysteroid
6-oxosteroid
Delta-7-steroid
Steroid
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Acyloin
Gamma butyrolactone
Oxane
Monosaccharide
Alpha-hydroxy ketone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Primary alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
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	0.6	ALOGPS
logP	-0.18	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.65 m³·mol⁻¹	ChemAxon
Polarizability	71.29 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one (NP0146818)

MOL for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

3D MOL for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

3D SDF for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

3D-SDF for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

PDB for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

3D PDB for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

SMILES for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

INCHI for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

Structure for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)

3D Structure for NP0146818 (4-[3-(3a,7-dihydroxy-9a,11a-dimethyl-5-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one)