NP-MRD: Showing NP-Card for andirolide J (NP0041385)

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Record Information

Version

2.0

Created at

2021-06-20 23:18:36 UTC

Updated at

2021-06-30 00:15:52 UTC

NP-MRD ID

NP0041385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

andirolide J

Provided By

JEOL Database JEOL Logo

Description

Andirolide J belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. andirolide J is found in Carapa guianensis, Meliaceae. andirolide J was first documented in 2012 (Tanaka, Y., et al.). Based on a literature review very few articles have been published on Andirolide J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101183D          

 76 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 34 33  1  0
 12 14  1  1
 15 12  1  0
 39 40  1  6
 39 38  1  0
 26 33  1  0
 19 21  1  0
 11  6  1  0
  6  5  1  0
 26 27  1  0
  5 39  1  0
 36 37  1  0
 21 39  1  0
  5  4  1  0
 38 37  1  6
 27 32  1  0
 11 12  1  0
 19 18  1  0
 19 11  1  0
 15 16  2  0
 32 31  1  0
 31 29  1  0
 29 28  1  0
 28 27  2  0
 21 22  1  0
 34 35  2  0
 24 23  1  0
 24 25  1  1
 24 38  1  0
  6  7  1  0
 23 22  1  0
  7  8  1  0
 17 15  1  0
  8  9  1  0
 17 18  2  0
  8 10  2  0
 24 26  1  0
  4  2  1  0
 38 36  1  0
  2  3  2  0
  2  1  1  0
 12 13  1  0
 29 30  2  0
 17 56  1  0
 18 57  1  0
 11 49  1  1
  6 45  1  6
  5 44  1  6
 21 61  1  1
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 36 73  1  1
 13 50  1  0
 13 51  1  0
 13 52  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 26 69  1  6
 32 71  1  0
 32 72  1  0
 28 70  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306212101183D          

 76 81  0  0  0  0            999 V2000
   -0.7876    1.9923    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.3748    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.4500    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    0.7440    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.0414   -0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8269   -1.4406    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0236   -1.4684    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.3620    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -1.3833    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.2944   -0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -2.1169    0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0302   -3.4910    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7162   -4.5004    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -3.2658    2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -4.1666    2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -5.2111    2.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -3.5569    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -2.6381    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.1159    0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5751   -3.1001   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.6137   -0.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2793   -0.4081   -1.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4908    1.0070   -1.7638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6553    2.1028   -1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9923    2.2463    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    3.4932   -1.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2286    4.1253   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    3.7800   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    4.7661   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    4.7429   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    5.6833   -2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    5.3666   -2.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9931    4.4957   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    4.2376   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    5.0850   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    2.8628   -1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5680    2.2972   -2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    1.7032   -1.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7679    0.1806   -1.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4340   -0.3661   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.2233    3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.4419    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    2.7726    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    0.5124   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -2.0050   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -0.6525    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -1.1121    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -2.3863    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -1.4474    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -4.0850    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -4.8561   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -5.3945    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -3.0024    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.4789    3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -4.1713    3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -3.9517    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -2.3093    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -3.1637   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -4.1252   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -2.8478   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -0.1208    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.6204   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.1096   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    1.2280   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.9932   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    1.6645    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.9303    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    3.2828    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    3.4041   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    2.9584   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    5.2110   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    6.2022   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.6997   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -1.4122   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.1711   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.2535   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 34  1  0  0  0  0
 19 20  1  6  0  0  0
 34 33  1  0  0  0  0
 12 14  1  1  0  0  0
 15 12  1  0  0  0  0
 39 40  1  6  0  0  0
 39 38  1  0  0  0  0
 26 33  1  0  0  0  0
 19 21  1  0  0  0  0
 11  6  1  0  0  0  0
  6  5  1  0  0  0  0
 26 27  1  0  0  0  0
  5 39  1  0  0  0  0
 36 37  1  0  0  0  0
 21 39  1  0  0  0  0
  5  4  1  0  0  0  0
 38 37  1  6  0  0  0
 27 32  1  0  0  0  0
 11 12  1  0  0  0  0
 19 18  1  0  0  0  0
 19 11  1  0  0  0  0
 15 16  2  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
 21 22  1  0  0  0  0
 34 35  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 24 38  1  0  0  0  0
  6  7  1  0  0  0  0
 23 22  1  0  0  0  0
  7  8  1  0  0  0  0
 17 15  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  2  0  0  0  0
  8 10  2  0  0  0  0
 24 26  1  0  0  0  0
  4  2  1  0  0  0  0
 38 36  1  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
 29 30  2  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 11 49  1  1  0  0  0
  6 45  1  6  0  0  0
  5 44  1  6  0  0  0
 21 61  1  1  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 36 73  1  1  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 26 69  1  6  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 28 70  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C([H])([H])OC1=O)[C@]1([H])OC(=O)[C@@]2([H])O[C@@]22[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O10/c1-14(31)37-20-21-26(3,4)18(33)9-10-27(21,5)17-8-11-28(6)22(16-12-19(34)36-13-16)39-25(35)24-30(28,40-24)29(17,7)23(20)38-15(2)32/h9-10,12,17,20-24H,8,11,13H2,1-7H3/t17-,20-,21+,22+,23-,24-,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
NAQWQHTVPQJBNJ-ZWXRELOZSA-N

> <FORMULA>
C30H36O10

> <MOLECULAR_WEIGHT>
556.608

> <EXACT_MASS>
556.230847359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.49681399150043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,7S,8S,11R,12R,17R,18R,19S)-18-(acetyloxy)-1,8,12,16,16-pentamethyl-5,15-dioxo-7-(5-oxo-2,5-dihydrofuran-3-yl)-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-19-yl acetate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.897223980999999

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.80383148524947

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.490574873754396

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2387105175639395

> <JCHEM_POLAR_SURFACE_AREA>
134.8

> <JCHEM_REFRACTIVITY>
137.3458

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,7S,8S,11R,12R,17R,18R,19S)-18-(acetyloxy)-1,8,12,16,16-pentamethyl-5,15-dioxo-7-(5-oxo-2H-furan-3-yl)-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-19-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -0.7876    1.9923    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.3748    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.4500    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    0.7440    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.0414   -0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8269   -1.4406    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0236   -1.4684    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.3620    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -1.3833    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.2944   -0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -2.1169    0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0302   -3.4910    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7162   -4.5004    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -3.2658    2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -4.1666    2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -5.2111    2.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -3.5569    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -2.6381    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.1159    0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5751   -3.1001   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.6137   -0.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2793   -0.4081   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.0070   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    2.1028   -1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9923    2.2463    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    3.4932   -1.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2286    4.1253   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    3.7800   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    4.7661   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    4.7429   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    5.6833   -2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    5.3666   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    4.4957   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    4.2376   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    5.0850   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    2.8628   -1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5680    2.2972   -2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    1.7032   -1.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7679    0.1806   -1.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4340   -0.3661   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.2233    3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.4419    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    2.7726    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    0.5124   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -2.0050   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -0.6525    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -1.1121    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -2.3863    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -1.4474    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -4.0850    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -4.8561   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -5.3945    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -3.0024    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.4789    3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -4.1713    3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -3.9517    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -2.3093    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -3.1637   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -4.1252   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -2.8478   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -0.1208    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.6204   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.1096   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    1.2280   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.9932   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    1.6645    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.9303    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    3.2828    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    3.4041   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    2.9584   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    5.2110   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    6.2022   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.6997   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -1.4122   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.1711   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.2535   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 34  1  0
 19 20  1  6
 34 33  1  0
 12 14  1  1
 15 12  1  0
 39 40  1  6
 39 38  1  0
 26 33  1  0
 19 21  1  0
 11  6  1  0
  6  5  1  0
 26 27  1  0
  5 39  1  0
 36 37  1  0
 21 39  1  0
  5  4  1  0
 38 37  1  6
 27 32  1  0
 11 12  1  0
 19 18  1  0
 19 11  1  0
 15 16  2  0
 32 31  1  0
 31 29  1  0
 29 28  1  0
 28 27  2  0
 21 22  1  0
 34 35  2  0
 24 23  1  0
 24 25  1  1
 24 38  1  0
  6  7  1  0
 23 22  1  0
  7  8  1  0
 17 15  1  0
  8  9  1  0
 17 18  2  0
  8 10  2  0
 24 26  1  0
  4  2  1  0
 38 36  1  0
  2  3  2  0
  2  1  1  0
 12 13  1  0
 29 30  2  0
 17 56  1  0
 18 57  1  0
 11 49  1  1
  6 45  1  6
  5 44  1  6
 21 61  1  1
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 36 73  1  1
 13 50  1  0
 13 51  1  0
 13 52  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 26 69  1  6
 32 71  1  0
 32 72  1  0
 28 70  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.788   1.992   2.958  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.254   1.375   1.676  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.393   1.450   1.245  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.215   0.744   1.062  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.493   0.041  -0.186  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.827  -1.441   0.150  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.024  -1.468   0.952  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.197  -1.362   0.262  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.358  -1.383   1.206  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.288  -1.294  -0.956  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.350  -2.117   0.914  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.030  -3.491   1.621  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.716  -4.500   0.733  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.822  -3.266   2.899  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.316  -4.167   2.130  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.302  -5.211   2.782  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.632  -3.557   1.848  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.787  -2.638   0.888  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.652  -2.116   0.015  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.575  -3.100  -1.175  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.956  -0.614  -0.425  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.279  -0.408  -1.206  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.491   1.007  -1.764  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.655   2.103  -1.068  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.992   2.246   0.441  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.861   3.493  -1.784  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.229   4.125  -1.800  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.372   3.780  -1.209  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.380   4.766  -1.596  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.542   4.743  -1.235  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.814   5.683  -2.420  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.434   5.367  -2.592  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.993   4.496  -1.190  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.680   4.238  -0.919  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.059   5.085  -0.439  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.183   2.863  -1.169  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.568   2.297  -2.418  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.174   1.703  -1.240  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.768   0.181  -1.093  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.434  -0.366  -2.509  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.358   1.223   3.605  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.640   2.442   3.475  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.052   2.773   2.746  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.349   0.512  -0.682  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.021  -2.005  -0.766  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.206  -0.653   2.005  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.269  -1.112   0.666  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.474  -2.386   1.624  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.580  -1.447   1.759  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.643  -4.085   0.327  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.107  -4.856  -0.100  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.993  -5.394   1.306  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.858  -3.002   2.677  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.392  -2.479   3.530  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.870  -4.171   3.517  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.472  -3.952   2.410  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.803  -2.309   0.689  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.579  -3.164  -1.614  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.833  -4.125  -0.882  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.271  -2.848  -1.979  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.135  -0.121   0.539  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.125  -0.620  -0.543  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.371  -1.110  -2.040  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.562   1.228  -1.727  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.236   0.993  -2.832  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.879   1.665   0.714  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.169   1.930   1.088  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.201   3.283   0.727  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.575   3.404  -2.842  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.607   2.958  -0.558  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.236   5.211  -3.657  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.831   6.202  -2.223  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.841   2.700  -0.865  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.143  -1.412  -2.519  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.415   0.171  -2.948  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.276  -0.254  -3.198  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   39    4   44                                             
CONECT    6   11    5    7   45                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   46   47   48                                             
CONECT   10    8                                                            
CONECT   11    6   12   19   49                                             
CONECT   12   14   15   11   13                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   53   54   55                                             
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   56                                                  
CONECT   18   19   17   57                                                  
CONECT   19   20   21   18   11                                             
CONECT   20   19   58   59   60                                             
CONECT   21   19   39   22   61                                             
CONECT   22   21   23   62   63                                             
CONECT   23   24   22   64   65                                             
CONECT   24   23   25   38   26                                             
CONECT   25   24   66   67   68                                             
CONECT   26   33   27   24   69                                             
CONECT   27   26   32   28                                                  
CONECT   28   29   27   70                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32   29                                                       
CONECT   32   27   31   71   72                                             
CONECT   33   34   26                                                       
CONECT   34   36   33   35                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   73                                             
CONECT   37   36   38                                                       
CONECT   38   39   37   24   36                                             
CONECT   39   40   38    5   21                                             
CONECT   40   39   74   75   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   36                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
   -0.7876    1.9923    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.3748    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    1.4500    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151    0.7440    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.0414   -0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8269   -1.4406    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0236   -1.4684    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.3620    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -1.3833    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.2944   -0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -2.1169    0.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0302   -3.4910    1.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7162   -4.5004    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -3.2658    2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -4.1666    2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -5.2111    2.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -3.5569    1.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -2.6381    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.1159    0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5751   -3.1001   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.6137   -0.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2793   -0.4081   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    1.0070   -1.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    2.1028   -1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9923    2.2463    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    3.4932   -1.7844 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2286    4.1253   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    3.7800   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    4.7661   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    4.7429   -1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136    5.6833   -2.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    5.3666   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    4.4957   -1.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    4.2376   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    5.0850   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    2.8628   -1.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5680    2.2972   -2.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    1.7032   -1.2396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7679    0.1806   -1.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4340   -0.3661   -2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    1.2233    3.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.4419    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    2.7726    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    0.5124   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -2.0050   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060   -0.6525    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -1.1121    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -2.3863    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -1.4474    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -4.0850    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -4.8561   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -5.3945    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -3.0024    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.4789    3.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -4.1713    3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -3.9517    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -2.3093    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -3.1637   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -4.1252   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -2.8478   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -0.1208    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.6204   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.1096   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620    1.2280   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.9932   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    1.6645    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.9303    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    3.2828    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    3.4041   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    2.9584   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    5.2110   -3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    6.2022   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.6997   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -1.4122   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.1711   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -0.2535   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 34  1  0
 19 20  1  6
 34 33  1  0
 12 14  1  1
 15 12  1  0
 39 40  1  6
 39 38  1  0
 26 33  1  0
 19 21  1  0
 11  6  1  0
  6  5  1  0
 26 27  1  0
  5 39  1  0
 36 37  1  0
 21 39  1  0
  5  4  1  0
 38 37  1  6
 27 32  1  0
 11 12  1  0
 19 18  1  0
 19 11  1  0
 15 16  2  0
 32 31  1  0
 31 29  1  0
 29 28  1  0
 28 27  2  0
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 24 23  1  0
 24 25  1  1
 24 38  1  0
  6  7  1  0
 23 22  1  0
  7  8  1  0
 17 15  1  0
  8  9  1  0
 17 18  2  0
  8 10  2  0
 24 26  1  0
  4  2  1  0
 38 36  1  0
  2  3  2  0
  2  1  1  0
 12 13  1  0
 29 30  2  0
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 11 49  1  1
  6 45  1  6
  5 44  1  6
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 20 59  1  0
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 40 75  1  0
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 26 69  1  6
 32 71  1  0
 32 72  1  0
 28 70  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₀

Average Mass

556.6080 Da

Monoisotopic Mass

556.23085 Da

IUPAC Name

(1S,2R,4S,7S,8S,11R,12R,17R,18R,19S)-18-(acetyloxy)-1,8,12,16,16-pentamethyl-5,15-dioxo-7-(5-oxo-2,5-dihydrofuran-3-yl)-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-19-yl acetate

Traditional Name

(1S,2R,4S,7S,8S,11R,12R,17R,18R,19S)-18-(acetyloxy)-1,8,12,16,16-pentamethyl-5,15-dioxo-7-(5-oxo-2H-furan-3-yl)-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-19-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C([H])([H])OC1=O)[C@]1([H])OC(=O)[C@@]2([H])O[C@@]22[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O10/c1-14(31)37-20-21-26(3,4)18(33)9-10-27(21,5)17-8-11-28(6)22(16-12-19(34)36-13-16)39-25(35)24-30(28,40-24)29(17,7)23(20)38-15(2)32/h9-10,12,17,20-24H,8,11,13H2,1-7H3/t17-,20-,21+,22+,23-,24-,27-,28+,29+,30-/m1/s1

InChI Key

NAQWQHTVPQJBNJ-ZWXRELOZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Carapa guianensis	JEOL database	Tanaka, Y., et al, Tetrahedron 68, 3669 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
1,4-dioxepane
Cyclohexenone
Delta valerolactone
Dioxepane
Delta_valerolactone
2-furanone
Pyran
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Cyclic ketone
Lactone
Ether
Oxirane
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
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
logP	2.86	ALOGPS
logP	2.9	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.49	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.35 m³·mol⁻¹	ChemAxon
Polarizability	56.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101576596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, Y., et al. (2012). Tanaka, Y., et al, Tetrahedron 68, 3669 (2012). Tetrahedron.

Showing NP-Card for andirolide J (NP0041385)

MOL for NP0041385 (andirolide J)

3D MOL for NP0041385 (andirolide J)

3D SDF for NP0041385 (andirolide J)

3D-SDF for NP0041385 (andirolide J)

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3D PDB for NP0041385 (andirolide J)

SMILES for NP0041385 (andirolide J)

INCHI for NP0041385 (andirolide J)

Structure for NP0041385 (andirolide J)

3D Structure for NP0041385 (andirolide J)