NP-MRD: Showing NP-Card for (1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one (NP0163166)

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Record Information

Version

2.0

Created at

2022-09-02 21:43:46 UTC

Updated at

2022-09-02 21:43:46 UTC

NP-MRD ID

NP0163166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one

Description

Brassicicene A belongs to the class of organic compounds known as fusicoccane diterpenoids. These are diterpenoids with a structure based on a 20-carbon dicyclopenta[a,d]cyclooctane skeleton (5->8->5 ring system) known as fusicoccane. Based on a literature review very few articles have been published on brassicicene A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223432D          

 25 27  0  0  1  0            999 V2000
    5.6524    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2316    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2027    1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    1.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8073    0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    1.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    3.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4405    4.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    3.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7860    3.9201    0.0000 C   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  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.9967    2.7672    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    1.5961   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    0.6375    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962   -0.6883    0.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4340   -1.5339    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391   -1.2872   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -2.3178   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.8678   -0.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5263   -0.6620    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    0.3412    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    0.9102    1.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4222    2.4389    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.4419    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.8971    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383    1.3709    2.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.6498    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    0.4802    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    0.6971   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884   -0.7362    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.6202    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011    0.3536   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.3277   -1.7436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8896    0.5029   -1.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.6808   -1.1562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0757   -2.7896   -2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021    3.1049    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    3.5479   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    2.5931    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    0.4640    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    0.9652    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -1.4490    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -1.8008   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -0.5049   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -3.3273   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -2.3373   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -2.6692    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    1.0208    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7994    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    2.8980    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    2.7335    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.6641    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    0.8865    3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    1.3440    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -0.3020   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    1.4122   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    1.1297   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -0.9953    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -0.5549    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -1.5841    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.2583   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.3549   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.4903   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.9100   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -1.8769   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -2.8994   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -2.3602   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -3.7104   -1.8403 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  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 20  1  0
 20 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 11  1  0
 11 12  1  1
 11 10  1  0
 10  9  2  0
  9  4  1  0
  9  8  1  0
 11 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
 24 54  1  1
 25 55  1  0
 25 56  1  0
 25 57  1  0
 22 52  1  6
 23 53  1  0
 21 50  1  0
 21 51  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 13 41  1  0
 13 42  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 10 37  1  0
M  END


  Mrv1652309022223432D          

 25 27  0  0  1  0            999 V2000
    5.6524    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    1.2765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2316    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2027    1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    1.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8073    0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147    1.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    3.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    2.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    3.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    3.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4405    4.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    3.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7860    3.9201    0.0000 C   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  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0163166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@]1(O)CC[C@H]2[C@@H](C)[C@@H](O)CC3=C(C(C)C)C(=O)C[C@]3(C)\C=C1/2

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-12(2)19-15-8-17(22)13(3)14-6-7-21(24,11-25-5)16(14)9-20(15,4)10-18(19)23/h9,12-14,17,22,24H,6-8,10-11H2,1-5H3/b16-9+/t13-,14+,17+,20+,21+/m1/s1

> <INCHI_KEY>
UFGRMUDXNJXKQF-BCAUTJFVSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.37914715511309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-5-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.0871014966666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.824715407291702

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.442637601644417

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6883014603561964

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
99.48959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,9S,10R,11S,14R)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.551   0.140   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.614   1.362   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.087   1.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.149   2.383   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.032   1.323   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.462   3.187   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.103   4.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.568   4.806   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.978   3.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.556   2.794   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.133   3.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.374   1.862   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.962   2.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.649   3.187   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.774   2.598   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.008   4.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.008   5.856   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.506   5.575   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.522   7.308   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.543   4.806   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.133   6.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.556   6.818   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.556   8.358   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.978   6.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.067   7.317   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   20                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    8   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₄

Average Mass

348.4830 Da

Monoisotopic Mass

348.23006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC[C@@]1(O)CC[C@H]2[C@@H](C)[C@@H](O)CC3=C(C(C)C)C(=O)C[C@]3(C)\C=C1/2

InChI Identifier

InChI=1S/C21H32O4/c1-12(2)19-15-8-17(22)13(3)14-6-7-21(24,11-25-5)16(14)9-20(15,4)10-18(19)23/h9,12-14,17,22,24H,6-8,10-11H2,1-5H3/b16-9+/t13-,14+,17+,20+,21+/m1/s1

InChI Key

UFGRMUDXNJXKQF-BCAUTJFVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fusicoccane diterpenoids. These are diterpenoids with a structure based on a 20-carbon dicyclopenta[a,d]cyclooctane skeleton (5->8->5 ring system) known as fusicoccane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Fusicoccane diterpenoids

Alternative Parents

Substituents

Fusicoccane diterpenoid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.11	ALOGPS
logS	-3.5	ALOGPS

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

78440426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one (NP0163166)

MOL for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

3D MOL for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

3D SDF for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

3D-SDF for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

PDB for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

3D PDB for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

SMILES for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

INCHI for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

Structure for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)

3D Structure for NP0163166 ((1e,3r,9s,10r,11s,14r)-9,14-dihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-5-one)