NP-MRD: Showing NP-Card for (1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate (NP0219827)

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Record Information

Version

2.0

Created at

2022-09-05 20:57:18 UTC

Updated at

2022-09-05 20:57:18 UTC

NP-MRD ID

NP0219827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate

Description

(1R,3S,7S,10R,12S,13S,14R,15R,17S,18R,19R,21R)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]Tricosan-12-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate is found in Kadsura coccinea. Based on a literature review very few articles have been published on (1R,3S,7S,10R,12S,13S,14R,15R,17S,18R,19R,21R)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]Tricosan-12-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222572D          

 41 47  0  0  1  0            999 V2000
    3.7409    1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6099    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -0.1301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9347   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -0.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.3675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4132   -2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -2.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -1.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.9307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1624   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -0.9018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5333   -1.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -0.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6841   -1.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5524   -1.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2203   -2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -3.2907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7533   -4.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -3.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -2.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2751   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    0.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3218    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5583    1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.1644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0296    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -0.0940    0.0000 C   0  0  1  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 12 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  6  0  0  0
 25 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 39  1  1  0  0  0
  5 41  1  0  0  0  0
 19 41  1  0  0  0  0
M  END


  Mrv1652309052222572D          

 41 47  0  0  1  0            999 V2000
    3.7409    1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    1.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6099    0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -0.1301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9347   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441   -0.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.3675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4132   -2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -2.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -1.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.9307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1624   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -0.9018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5333   -1.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -0.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6841   -1.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5524   -1.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2203   -2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -3.2907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7533   -4.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -2.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -3.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -2.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2751   -0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    0.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3218    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5583    1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.1644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0296    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -0.0940    0.0000 C   0  0  1  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 12 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  6  0  0  0
 25 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 39  1  1  0  0  0
  5 41  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@H](OC1=O)[C@@H]1O[C@@]23CC[C@@]4(O)C[C@@]56OC(=O)C[C@@H]5OC(C)(C)[C@H]6C[C@H](OC(C)=O)[C@@H]4[C@]2(C)[C@H](O)C[C@H]3[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O10/c1-14-9-18(38-26(14)35)24-15(2)17-10-21(33)28(6)25-19(37-16(3)32)11-20-27(4,5)39-22-12-23(34)40-30(20,22)13-29(25,36)7-8-31(17,28)41-24/h14-15,17-22,24-25,33,36H,7-13H2,1-6H3/t14-,15+,17-,18-,19-,20+,21+,22-,24+,25+,28-,29+,30-,31+/m0/s1

> <INCHI_KEY>
TYIFGMPLIUCLBI-OTNDSMGPSA-N

> <FORMULA>
C31H44O10

> <MOLECULAR_WEIGHT>
576.683

> <EXACT_MASS>
576.293447617

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.766060744530286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,7S,10R,12S,13S,14R,15R,17S,18R,19R,21R)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0^{3,7}.0^{3,10}.0^{14,21}.0^{17,21}]tricosan-12-yl acetate

> <JCHEM_LOGP>
1.0171382973333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.789678148072614

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.145290864541597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9777441092598895

> <JCHEM_POLAR_SURFACE_AREA>
137.82000000000002

> <JCHEM_REFRACTIVITY>
141.28099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,7S,10R,12S,13S,14R,15R,17S,18R,19R,21R)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0^{3,7}.0^{3,10}.0^{14,21}.0^{17,21}]tricosan-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.983   3.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.450   3.665   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.809   5.065   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.558   2.410   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.199   1.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.739   0.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.675  -0.243   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.211  -0.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.943   1.382   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.691   0.291   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.789  -1.562   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.610  -2.553   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.238  -4.047   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.702  -4.155   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.886  -5.462   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.242  -2.911   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.303  -1.737   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.903  -2.378   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.529  -1.683   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.729  -3.210   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.380  -2.709   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.917  -2.226   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.604  -0.718   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.277  -2.223   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.255  -2.377   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.031  -3.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.411  -5.117   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.560  -6.143   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.406  -7.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.890  -5.367   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.300  -5.987   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.563  -3.862   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.875  -0.968   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.380  -0.641   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.274   0.058   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.601   1.562   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.133   1.717   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.909   3.047   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.753   0.307   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.789   1.447   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.215  -0.176   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   12    7   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   41                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35   39                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26                                                       
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   23   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   23   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    5   19                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1R,3S,7S,10R,12S,13S,14R,15R,17S,18R,19R,21R)-1,15-Dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0,.0,.0,.0,]tricosan-12-yl acetic acid	Generator

Chemical Formula

C₃₁H₄₄O₁₀

Average Mass

576.6830 Da

Monoisotopic Mass

576.29345 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@H](OC1=O)[C@@H]1O[C@@]23CC[C@@]4(O)C[C@@]56OC(=O)C[C@@H]5OC(C)(C)[C@H]6C[C@H](OC(C)=O)[C@@H]4[C@]2(C)[C@H](O)C[C@H]3[C@H]1C

InChI Identifier

InChI=1S/C31H44O10/c1-14-9-18(38-26(14)35)24-15(2)17-10-21(33)28(6)25-19(37-16(3)32)11-20-27(4,5)39-22-12-23(34)40-30(20,22)13-29(25,36)7-8-31(17,28)41-24/h14-15,17-22,24-25,33,36H,7-13H2,1-6H3/t14-,15+,17-,18-,19-,20+,21+,22-,24+,25+,28-,29+,30-,31+/m0/s1

InChI Key

TYIFGMPLIUCLBI-OTNDSMGPSA-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
Kadsura coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furofuran
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
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

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

163007504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate (NP0219827)

MOL for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

3D MOL for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

3D SDF for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

3D-SDF for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

PDB for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

3D PDB for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

SMILES for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

INCHI for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

Structure for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)

3D Structure for NP0219827 ((1r,3s,7s,10r,12s,13s,14r,15r,17s,18r,19r,21r)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate)