NP-MRD: Showing NP-Card for meliasenin C (NP0035245)

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Record Information

Version

1.0

Created at

2021-06-20 18:44:41 UTC

Updated at

2021-06-30 00:06:07 UTC

NP-MRD ID

NP0035245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

meliasenin C

Provided By

JEOL Database JEOL Logo

Description

Meliasenin D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. meliasenin C is found in Melia azedarach and Melia toosendan. It was first documented in 2013 (PMID: 24010303). Based on a literature review very few articles have been published on Meliasenin D (PMID: 31544521).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120443D          

 79 83  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.3442    1.0011   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.2727    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.0667   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -1.4490   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -2.9197   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -3.7144   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.4837   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -0.9352   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  1
 18 17  1  0
 28 29  1  6
 17 16  2  0
 24 25  1  0
 30 16  1  0
 14 15  1  6
 35 12  1  0
 21 20  1  0
 28 27  1  0
 28 20  1  0
  9  8  1  0
  8 35  1  0
 30 31  1  0
  8  7  1  0
 16 14  1  0
  7  6  1  0
 33 32  1  0
  6  5  2  0
 32 31  1  0
  5  2  1  0
 33 14  1  0
  8 47  1  1
 26 24  1  0
  9 10  2  0
 26 27  1  0
  2  1  1  0
 35 33  1  0
  2  3  1  0
 24 21  1  0
  2  4  1  1
 33 34  1  1
 18 19  2  0
 28 30  1  0
 35 79  1  6
 21 22  1  0
  9 11  1  0
 12 11  1  0
 20 18  1  0
 14 13  1  0
 12 13  1  0
 26 64  1  0
 26 65  1  0
 24 62  1  1
 27 66  1  0
 27 67  1  0
 20 55  1  1
 17 54  1  0
 30 71  1  1
 32 74  1  0
 32 75  1  0
 31 72  1  0
 31 73  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 25 63  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 12 48  1  1
  7 45  1  0
  7 46  1  0
  6 44  1  0
  5 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
 13 49  1  0
 13 50  1  0
M  END


  Mrv1652306202120443D          

 79 83  0  0  0  0            999 V2000
   -5.6718    0.1599   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1578   -1.1136   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6739   -1.0531   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650   -2.2077   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -1.2989   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -2.3436   -3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -2.4632   -4.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6144   -2.9075   -4.3707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0580   -2.9915   -5.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -3.3911   -6.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -2.5386   -5.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -2.4561   -4.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748   -1.5715   -4.0115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1933   -0.8156   -2.7616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0721    0.6417   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.6397   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.6028   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.3427   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.3163   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -0.1900    1.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3769    0.3468    2.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0600    1.7020    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -0.6736    2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.4337    3.4798 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1740    1.0913    4.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.1735    3.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3491    0.5596    2.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0901    0.4942    0.7980 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1968    1.9276    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -0.4382   -0.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2233   -0.0741   -0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0042   -0.8120   -1.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1127   -1.6501   -2.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8414   -3.0107   -1.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -1.8960   -3.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1739    0.2921    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    1.0523   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    0.1086   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9668   -0.2015   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945   -0.9732   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0442   -1.9692   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3024   -2.9911   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -0.4889   -3.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -3.1727   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -3.2059   -4.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723   -1.5226   -4.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -3.8984   -3.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -3.4843   -4.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234   -2.2077   -3.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.9020   -4.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    1.1460   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.6706   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    1.2730   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -0.7091   -2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -1.2342    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    1.7328    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    2.5452    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    1.9021    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -0.3902    3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -1.6754    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -0.7492    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -0.5805    3.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.5306    4.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    2.2399    3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    1.1412    4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.4529    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    1.1354    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    2.3384   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.6344    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    1.9719   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -1.4260    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    1.0011   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.2727    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.0667   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -1.4490   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -2.9197   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -3.7144   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.4837   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -0.9352   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  1  0  0  0
 18 17  1  0  0  0  0
 28 29  1  6  0  0  0
 17 16  2  0  0  0  0
 24 25  1  0  0  0  0
 30 16  1  0  0  0  0
 14 15  1  6  0  0  0
 35 12  1  0  0  0  0
 21 20  1  0  0  0  0
 28 27  1  0  0  0  0
 28 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  0  0  0  0
 30 31  1  0  0  0  0
  8  7  1  0  0  0  0
 16 14  1  0  0  0  0
  7  6  1  0  0  0  0
 33 32  1  0  0  0  0
  6  5  2  0  0  0  0
 32 31  1  0  0  0  0
  5  2  1  0  0  0  0
 33 14  1  0  0  0  0
  8 47  1  1  0  0  0
 26 24  1  0  0  0  0
  9 10  2  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 35 33  1  0  0  0  0
  2  3  1  0  0  0  0
 24 21  1  0  0  0  0
  2  4  1  1  0  0  0
 33 34  1  1  0  0  0
 18 19  2  0  0  0  0
 28 30  1  0  0  0  0
 35 79  1  6  0  0  0
 21 22  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 20 18  1  0  0  0  0
 14 13  1  0  0  0  0
 12 13  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 24 62  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 20 55  1  1  0  0  0
 17 54  1  0  0  0  0
 30 71  1  1  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 25 63  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 12 48  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 44  1  0  0  0  0
  5 43  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C(=O)[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-26(2,34)12-8-9-17-23-21(35-25(17)33)16-30(7)19-15-20(31)24-27(3,4)22(32)11-13-28(24,5)18(19)10-14-29(23,30)6/h8,12,15,17-18,21-24,32,34H,9-11,13-14,16H2,1-7H3/b12-8+/t17-,18+,21+,22+,23-,24+,28-,29+,30-/m1/s1

> <INCHI_KEY>
VQIWXHHPWAHGHX-SILJCLGZSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.660333838762256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-7-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-6,19-dione

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.206707293000001

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.781308744624535

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.693611552945995

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5821278066162607

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
137.19559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-7-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-6,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.6718    0.1599   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1578   -1.1136   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6739   -1.0531   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650   -2.2077   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -1.2989   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -2.3436   -3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -2.4632   -4.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -2.9075   -4.3707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0580   -2.9915   -5.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -3.3911   -6.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -2.5386   -5.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -2.4561   -4.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748   -1.5715   -4.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -0.8156   -2.7616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0721    0.6417   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -0.6397   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -0.6028   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.3427   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.3163   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -0.1900    1.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3769    0.3468    2.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0600    1.7020    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -0.6736    2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.4337    3.4798 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1740    1.0913    4.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.1735    3.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.5596    2.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435   -3.4843   -4.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1171   -0.9020   -4.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    1.1460   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.6706   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    1.2730   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3720    2.5452    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9158    0.5306    4.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6007    1.1412    4.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.4529    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    1.1354    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    2.3384   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    2.6344    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    1.9719   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -1.4260    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    1.0011   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.2727    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.0667   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -1.4490   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -2.9197   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -3.7144   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -3.4837   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -0.9352   -4.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  1
 18 17  1  0
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 35 33  1  0
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 24 21  1  0
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 33 34  1  1
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  7 45  1  0
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  1 36  1  0
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  1 38  1  0
  3 39  1  0
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  4 42  1  0
 13 49  1  0
 13 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.672   0.160  -0.639  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.158  -1.114  -1.331  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.674  -1.053  -1.538  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.865  -2.208  -0.464  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.457  -1.299  -2.660  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.699  -2.344  -3.040  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.075  -2.463  -4.402  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.614  -2.908  -4.371  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.058  -2.991  -5.803  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.660  -3.391  -6.786  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.747  -2.539  -5.833  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.378  -2.456  -4.479  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.775  -1.571  -4.011  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.193  -0.816  -2.762  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.072   0.642  -3.273  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.042  -0.640  -1.513  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.385  -0.603  -1.556  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.209  -0.343  -0.345  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.428  -0.316  -0.491  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.493  -0.190   1.007  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.377   0.347   2.194  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.060   1.702   1.912  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.514  -0.674   2.493  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.496   0.434   3.480  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.174   1.091   4.549  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.178   1.174   3.274  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.349   0.560   2.156  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.090   0.494   0.798  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.197   1.928   0.217  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.284  -0.438  -0.196  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.223  -0.074  -0.363  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.004  -0.812  -1.481  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.113  -1.650  -2.401  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.841  -3.011  -1.689  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.628  -1.896  -3.824  0.00  0.00           C+0
HETATM   36  H   UNK     0      -6.174   0.292   0.327  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.856   1.052  -1.247  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.600   0.109  -0.419  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.967  -0.202  -2.162  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.194  -0.973  -0.577  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.044  -1.969  -2.014  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.302  -2.991  -0.838  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.614  -0.489  -3.373  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.534  -3.173  -2.355  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.656  -3.206  -4.964  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.172  -1.523  -4.960  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.512  -3.898  -3.914  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.144  -3.484  -4.166  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.623  -2.208  -3.736  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.117  -0.902  -4.808  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.878   1.146  -3.494  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.651   0.671  -4.201  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.595   1.273  -2.552  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.951  -0.709  -2.474  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.273  -1.234   1.289  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.532   1.733   0.927  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.372   2.545   1.979  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.851   1.902   2.646  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.092  -0.390   3.379  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.109  -1.675   2.675  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.235  -0.749   1.675  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.258  -0.581   3.828  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.916   0.531   4.830  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.355   2.240   3.096  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.601   1.141   4.208  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.055  -0.453   2.463  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.579   1.135   2.059  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.211   2.338  -0.021  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.639   2.634   0.918  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.793   1.972  -0.699  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.275  -1.426   0.284  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.344   1.001  -0.526  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.743  -0.273   0.583  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.561  -0.067  -2.063  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.766  -1.449  -1.016  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.781  -2.920  -0.603  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.661  -3.714  -1.866  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.090  -3.484  -2.014  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.913  -0.935  -4.275  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2   42                                                       
CONECT    5    6    2   43                                                  
CONECT    6    7    5   44                                                  
CONECT    7    8    6   45   46                                             
CONECT    8    9   35    7   47                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   35   11   13   48                                             
CONECT   13   14   12   49   50                                             
CONECT   14   15   16   33   13                                             
CONECT   15   14   51   52   53                                             
CONECT   16   17   30   14                                                  
CONECT   17   18   16   54                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   21   28   18   55                                             
CONECT   21   23   20   24   22                                             
CONECT   22   21   56   57   58                                             
CONECT   23   21   59   60   61                                             
CONECT   24   25   26   21   62                                             
CONECT   25   24   63                                                       
CONECT   26   24   27   64   65                                             
CONECT   27   28   26   66   67                                             
CONECT   28   29   27   20   30                                             
CONECT   29   28   68   69   70                                             
CONECT   30   16   31   28   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   33   31   74   75                                             
CONECT   33   32   14   35   34                                             
CONECT   34   33   76   77   78                                             
CONECT   35   12    8   33   79                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -5.6718    0.1599   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1578   -1.1136   -1.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6739   -1.0531   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650   -2.2077   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -1.2989   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -2.3436   -3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754   -2.4632   -4.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144   -2.9075   -4.3707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0580   -2.9915   -5.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -3.3911   -6.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -2.5386   -5.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779   -2.4561   -4.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748   -1.5715   -4.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -0.8156   -2.7616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0721    0.6417   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2734   -1.2342    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    1.7328    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    2.5452    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2579   -0.5805    3.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    0.5306    4.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2753   -1.4260    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    1.0011   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.2727    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -0.0667   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-7-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-6,19-dione

Traditional Name

(2S,4S,7R,8S,9S,12R,13R,16S,18R)-16-hydroxy-7-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-6,19-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C(=O)[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C30H44O5/c1-26(2,34)12-8-9-17-23-21(35-25(17)33)16-30(7)19-15-20(31)24-27(3,4)22(32)11-13-28(24,5)18(19)10-14-29(23,30)6/h8,12,15,17-18,21-24,32,34H,9-11,13-14,16H2,1-7H3/b12-8+/t17-,18+,21+,22+,23-,24+,28-,29+,30-/m1/s1

InChI Key

VQIWXHHPWAHGHX-SILJCLGZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melia azedarach	LOTUS Database	35616633
Melia azedarach var. toosendan	JEOL database	Zhang, Y., et al, J. Nat. Prod. 73, 664 (2010)

Chemical Taxonomy

Classification

Not classified

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	4.74	ALOGPS
logP	4.21	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.69	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.2 m³·mol⁻¹	ChemAxon
Polarizability	55.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

46210178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Suchaichit N, Kanokmedhakul K, Promgool T, Moosophon P, Chompoosor A, P Suchaichit N, Kanokmedhakul S: A new antibacterial tirucallane from Walsura trichostemon roots. Nat Prod Res. 2019 Sep 23:1-5. doi: 10.1080/14786419.2019.1669025. [PubMed:31544521 ]
Zhao XP, Ge ZW, Zhang YF, Lan XH, Zhang BL: [Study on rapid screening and identifying hepatotoxic compounds in toosendan fructus]. Zhongguo Zhong Yao Za Zhi. 2013 Jun;38(11):1820-2. [PubMed:24010303 ]
Zhang, Y., et al. (2010). Zhang, Y., et al, J. Nat. Prod. 73, 664 (2010). J. Nat. Prod..

Showing NP-Card for meliasenin C (NP0035245)

MOL for NP0035245 (meliasenin C)

3D MOL for NP0035245 (meliasenin C)

3D SDF for NP0035245 (meliasenin C)

3D-SDF for NP0035245 (meliasenin C)

PDB for NP0035245 (meliasenin C)

3D PDB for NP0035245 (meliasenin C)

SMILES for NP0035245 (meliasenin C)

INCHI for NP0035245 (meliasenin C)

Structure for NP0035245 (meliasenin C)

3D Structure for NP0035245 (meliasenin C)