NP-MRD: Showing NP-Card for (1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione (NP0327377)

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Record Information

Version

2.0

Created at

2022-09-12 09:54:21 UTC

Updated at

2022-09-12 09:54:22 UTC

NP-MRD ID

NP0327377

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione

Description

Taibaijaponicain A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione is found in Isodon japonicus. Based on a literature review very few articles have been published on Taibaijaponicain A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211542D          

 28 32  0  0  1  0            999 V2000
    6.6845    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    0.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.4451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8570    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5688    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -0.3359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6992   -1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -1.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5550   -0.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9452   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.2436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0419   -1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.4148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0023   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.8319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9036    1.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  7  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          2D

 58 62  0  0  0  0  0  0  0  0999 V2000
    7.9520   -3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520   -3.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    1.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -2.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    2.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -3.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -5.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -2.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   -3.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223   -0.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    0.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -2.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -3.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -3.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -1.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -2.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366   -0.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -2.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    2.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    3.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    1.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -0.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    1.1155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -0.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    4.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    3.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    4.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    5.0089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    4.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  9  1  0
  9  8  1  0
  8  7  1  0
  7 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
  7  5  1  6
  5  6  2  0
  5  4  1  0
 10  9  1  0
 19 14  1  0
 27  7  1  0
 25 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  6
  9 37  1  6
  8 35  1  0
  8 36  1  0
 13 42  1  1
 11 40  1  0
 12 41  1  0
 10 38  1  0
 10 39  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  6
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  1
M  END


  Mrv1652309122211542D          

 28 32  0  0  1  0            999 V2000
    6.6845    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    0.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    0.4451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8570    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    1.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5688    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -0.3359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6992   -1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -1.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5550   -0.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9452   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -1.2436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0419   -1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.4148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0023   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.8319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9036    1.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  6  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  7  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0327377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@H]1[C@@H]2C[C@]3([C@H](C(O)C2)[C@@]24CO[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]4OC3=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O7/c1-19(2)5-4-13-21(9-27-17(24)15(19)21)14-12(22)6-10-7-20(14,18(25)28-13)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12?,13-,14-,15+,17+,20-,21-/m0/s1

> <INCHI_KEY>
URACXFCMOSKOEL-YCIOZCCBSA-N

> <FORMULA>
C21H30O7

> <MOLECULAR_WEIGHT>
394.464

> <EXACT_MASS>
394.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
22.96041288009689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecane-2,18-dione

> <JCHEM_LOGP>
0.7387697606666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.857810422540975

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.145336177944706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.860747232244048

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
97.45049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecane-2,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      12.478   0.401   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.977   0.053   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.926   1.178   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.426   0.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.200   1.874   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.368   3.405   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.705   1.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.662   0.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.792  -0.627   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.905  -1.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.346  -1.732   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.436  -2.974   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.629  -0.210   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.903  -0.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.631  -1.492   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.804  -2.792   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.351  -2.321   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.078  -3.189   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.445  -0.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.004  -0.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.336  -1.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.532  -0.099   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.127   1.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.131   2.215   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.559   1.553   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.553   2.754   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.062   2.498   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.002   3.718   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13   27                                             
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   19   25                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14   20                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26    7   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Value	Source
6beta,11alpha-Dihydroxy-16alpha-methoxymethyl-6,20-epoxy-6,7-seco-ent-kaur-15-one-1,7-olide	MeSH

Chemical Formula

C₂₁H₃₀O₇

Average Mass

394.4640 Da

Monoisotopic Mass

394.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC[C@H]1[C@@H]2C[C@]3([C@H](C(O)C2)[C@@]24CO[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]4OC3=O)C1=O

InChI Identifier

InChI=1S/C21H30O7/c1-19(2)5-4-13-21(9-27-17(24)15(19)21)14-12(22)6-10-7-20(14,18(25)28-13)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12?,13-,14-,15+,17+,20-,21-/m0/s1

InChI Key

URACXFCMOSKOEL-YCIOZCCBSA-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
Isodon japonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Kaurane diterpenoid
Diterpenoid
Diterpene lactone
Delta_valerolactone
Delta valerolactone
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

C00037876

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

101158592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione (NP0327377)

MOL for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

3D MOL for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

3D SDF for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

3D-SDF for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

PDB for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

3D PDB for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

SMILES for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

INCHI for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

Structure for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)

3D Structure for NP0327377 ((1s,4s,8r,9r,12s,13r,16r,17r)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione)