NP-MRD: Showing NP-Card for (1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate (NP0267774)

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Record Information

Version

2.0

Created at

2022-09-08 12:39:25 UTC

Updated at

2022-09-08 12:39:25 UTC

NP-MRD ID

NP0267774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate

Description

SCHEMBL3122306 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate is found in Azadirachta indica, Melia azedarach and Melia volkensii. Based on a literature review very few articles have been published on SCHEMBL3122306.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214392D          

 50 55  0  0  1  0            999 V2000
    2.0745   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3906   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7336    0.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5170    2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5458    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 33 43  1  0  0  0  0
 32 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
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   -1.0330    1.9146    2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    2.3596    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    2.9867    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  1
 27 48  1  0
 48 47  1  0
 47 46  1  0
 46 44  1  0
 44 45  1  6
 44 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 48 49  1  0
 49 50  1  1
 49  5  1  0
 16 11  1  0
 49 20  1  0
 29 27  1  0
 43 33  1  0
 29 44  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  5 54  1  6
  6 55  1  0
  6 56  1  0
  7 57  1  1
 12 58  1  0
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 15 61  1  0
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 18 64  1  0
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 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  6
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 21 71  1  0
 22 72  1  1
 25 73  1  0
 25 74  1  0
 25 75  1  0
 28 76  1  0
 28 77  1  0
 28 78  1  0
 48105  1  6
 47103  1  0
 47104  1  0
 46101  1  0
 46102  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 32 82  1  1
 31 80  1  0
 31 81  1  0
 30 79  1  0
 33 83  1  1
 34 84  1  0
 34 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  1
 40 93  1  0
 41 94  1  6
 42 95  1  0
 43 96  1  0
 43 97  1  0
 50106  1  0
 50107  1  0
 50108  1  0
M  END


  Mrv1652309082214392D          

 50 55  0  0  1  0            999 V2000
    2.0745   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2438   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824   -2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209   -3.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   -3.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2209   -3.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3945   -4.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4189   -3.5169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8965   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 33 43  1  0  0  0  0
 32 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0267774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@H](OC(=O)C2=CC=CC=C2)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](CC=C34)[C@H]3COC(C)(C)[C@@H](O)[C@H](O)C3)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-28,30-35,44-45H,15,17-22H2,1-9H3/t26-,27+,28-,30+,31+,32-,33-,34+,35+,39+,40+,41-/m1/s1

> <INCHI_KEY>
LCWARTZNQSKAAQ-LORRUVOPSA-N

> <FORMULA>
C41H58O9

> <MOLECULAR_WEIGHT>
694.906

> <EXACT_MASS>
694.408083448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.34764135545086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5R,7S,9R,10R,14S,15S)-3,9-bis(acetyloxy)-14-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-5-yl benzoate

> <JCHEM_LOGP>
5.181101142999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.98220711955917

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.045841628388843

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1901593068770397

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
187.97440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5R,7S,9R,10R,14S,15S)-3,9-bis(acetyloxy)-14-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11-en-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       3.872  -5.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.388  -5.614   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.912  -7.062   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.381  -4.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.310  -2.175   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.833  -3.624   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.206  -1.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.199  -3.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.715  -2.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.238  -1.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.245  -0.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.729  -0.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.480   0.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.342   1.354   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.829   1.721   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.306   3.169   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.790   3.440   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.298   4.347   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.352   0.273   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.388  -3.466   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.580  -4.441   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.561  -5.981   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.212  -7.377   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.067  -5.657   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.346  -6.926   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.670  -8.432   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.849  -6.565   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.874  -7.757   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.198  -5.169   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.374  -3.259   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   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   49                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29   48                                             
CONECT   28   27                                                            
CONECT   29   27   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   33                                                       
CONECT   44   32   29   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   27   49                                                  
CONECT   49   48    5   20   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₈O₉

Average Mass

694.9060 Da

Monoisotopic Mass

694.40808 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H](OC(=O)C2=CC=CC=C2)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](CC=C34)[C@H]3COC(C)(C)[C@@H](O)[C@H](O)C3)[C@@]12C

InChI Identifier

InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-28,30-35,44-45H,15,17-22H2,1-9H3/t26-,27+,28-,30+,31+,32-,33-,34+,35+,39+,40+,41-/m1/s1

InChI Key

LCWARTZNQSKAAQ-LORRUVOPSA-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
Azadirachta indica	LOTUS Database	35616633
Melia azedarach	LOTUS Database	35616633
Melia volkensii	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
24-hydroxysteroid
23-hydroxysteroid
Steroid ester
Hydroxysteroid
Steroid
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.18	ChemAxon
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3.2	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

10229265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21600035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate (NP0267774)

MOL for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D MOL for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D SDF for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D-SDF for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

PDB for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D PDB for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

SMILES for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

INCHI for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

Structure for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)

3D Structure for NP0267774 ((1s,3br,4r,5as,7r,9s,9as,9br,11as)-4,9-bis(acetyloxy)-1-[(3s,5r,6s)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-3b,6,6,9a,11a-pentamethyl-1h,2h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate)