NP-MRD: Showing NP-Card for (1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate (NP0186666)

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Record Information

Version

2.0

Created at

2022-09-04 02:36:18 UTC

Updated at

2022-09-04 02:36:18 UTC

NP-MRD ID

NP0186666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate

Description

NSC722075 belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. (1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate is found in Briareum asbestinum. Based on a literature review very few articles have been published on NSC722075.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204362D          

 28 31  0  0  1  0            999 V2000
    5.4370    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    2.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3166    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.9310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3867    1.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7740    0.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0170    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    2.2523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    2.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    4.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    3.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.9956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8733   -0.3187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1668   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    0.2770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1198   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    1.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1620    1.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17  4  1  1  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.8422    2.8621    2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    2.7348    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    2.6395   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    1.2502   -0.7727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2241    0.8628   -0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -0.4610   -0.6427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1044   -0.9268    0.0499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4207   -2.0834   -0.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8838   -2.3176   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -1.0164   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.0837   -0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8538   -0.2927    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    1.3102   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    1.5944   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926    2.9435   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    0.6877   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    0.2570    0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4572   -3.2527   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2810   -4.5249   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -3.0076    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -3.8329    1.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -1.9792    0.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141   -0.7993    0.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8121   -0.9446   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.3694    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    1.5573    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    2.6942    0.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0889    3.8798    0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293    2.9379    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1734    2.8948    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    2.8762    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    3.3375   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    1.2245   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -0.9964   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.3135    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.8193   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -2.6007    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -3.0536   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -1.2240   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -0.7916   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.5856    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.8802    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -0.9988    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    3.5276   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    2.8256   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.4506   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.7177    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -3.4752   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -4.4306   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -5.3226   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -5.0069    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702   -2.0286   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -0.6679    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -0.4236   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.0749    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.5929    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    1.1834   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193    1.8759    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    2.8110   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    3.9796    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 27  1  0
 27 28  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  1  6
 23 22  1  0
 22 20  1  0
 20 21  2  0
 23  6  1  0
  6  5  1  0
  6  7  1  0
 20 18  1  0
  7  8  1  0
  7 17  1  0
  5  4  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 18 48  1  6
  8 36  1  6
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  1
  4 33  1  6
  3 31  1  0
  3 32  1  0
  1 29  1  0
  1 30  1  0
 27 59  1  6
 28 60  1  0
 26 57  1  0
 26 58  1  0
 25 55  1  0
 25 56  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
  6 34  1  6
  7 35  1  1
M  END


  Mrv1652309042204362D          

 28 31  0  0  1  0            999 V2000
    5.4370    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    2.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3166    1.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.9310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3867    1.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7740    0.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0170    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    2.2523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    2.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    4.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    3.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.9956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8733   -0.3187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1668   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    0.2770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1198   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    1.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1620    1.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17  4  1  1  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0186666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2CC[C@@](C)(OC(C)=O)[C@H]3[C@@H]4CC(=C)[C@H](O)CC[C@](C)(OC1=O)[C@@H](O4)[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(25)28-22(5,19(17)26-16)9-7-15(11)24/h12,14-19,24H,1,6-10H2,2-5H3/t12-,14+,15-,16+,17+,18+,19+,21-,22+/m1/s1

> <INCHI_KEY>
QODOELUKAUITNQ-QKAGPBIOSA-N

> <FORMULA>
C22H32O6

> <MOLECULAR_WEIGHT>
392.492

> <EXACT_MASS>
392.21988875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85986937448043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,4R,7R,8R,11S,14R,17S)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0^{2,7}.0^{3,17}]octadecan-4-yl acetate

> <JCHEM_LOGP>
1.8988892060000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62459991141927

> <JCHEM_PKA_STRONGEST_BASIC>
-2.962999998745211

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
101.28089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4R,7R,8R,11S,14R,17S)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0^{2,7}.0^{3,17}]octadecan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.149   5.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.177   4.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.613   4.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.999   4.424   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.191   3.214   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.880   1.738   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.455   2.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.311   1.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.898   1.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.699   3.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.945   4.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.787   5.220   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.708   5.542   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.932   6.872   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.696   8.209   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.392   6.864   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.403   3.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.497  -0.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.178  -1.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.784  -1.475   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.583  -3.002   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.245  -0.962   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.841   0.517   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.690  -0.767   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.416   0.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.675   1.434   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.983   2.962   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.502   3.212   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11    4    7                                                  
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    6   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    2   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₆

Average Mass

392.4920 Da

Monoisotopic Mass

392.21989 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H]2CC[C@@](C)(OC(C)=O)[C@H]3[C@@H]4CC(=C)[C@H](O)CC[C@](C)(OC1=O)[C@@H](O4)[C@@H]23

InChI Identifier

InChI=1S/C22H32O6/c1-11-10-16-18-17-14(6-8-21(18,4)27-13(3)23)12(2)20(25)28-22(5,19(17)26-16)9-7-15(11)24/h12,14-19,24H,1,6-10H2,2-5H3/t12-,14+,15-,16+,17+,18+,19+,21-,22+/m1/s1

InChI Key

QODOELUKAUITNQ-QKAGPBIOSA-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
Briareum asbestinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Oxepane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

358721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

405120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate (NP0186666)

MOL for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

3D MOL for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

3D SDF for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

3D-SDF for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

PDB for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

3D PDB for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

SMILES for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

INCHI for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

Structure for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)

3D Structure for NP0186666 ((1s,2s,3r,4r,7r,8r,11s,14r,17s)-14-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.0²,⁷.0³,¹⁷]octadecan-4-yl acetate)