NP-MRD: Showing NP-Card for sucutinirane E (NP0034427)

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Record Information

Version

2.0

Created at

2021-06-20 18:09:36 UTC

Updated at

2021-06-30 00:04:48 UTC

NP-MRD ID

NP0034427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sucutinirane E

Provided By

JEOL Database JEOL Logo

Description

Sucutinirane E belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. sucutinirane E is found in Bowdichia nitida. sucutinirane E was first documented in 2016 (PMID: 30452162). Based on a literature review very few articles have been published on Sucutinirane E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120093D          

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     RDKit          3D

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M  END


  Mrv1652306202120093D          

 58 61  0  0  0  0            999 V2000
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   -0.2204    3.9175   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    5.0000    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    4.2532   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.4520    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    4.1044    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    2.8611    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.2399    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.9289    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.6903    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    2.0445    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.7607    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -0.2260    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    0.4921    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -0.7129    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -1.0611    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.5184   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -1.9707    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.4591    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -6.3499   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -5.2886   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -2.7811   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.5949   -3.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.1078   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -1.2637   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.7776   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.3735   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1795   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 17 21  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10  7  1  0  0  0  0
 13 15  1  0  0  0  0
  6  5  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  2  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
  5 25  1  0  0  0  0
  7  8  1  6  0  0  0
 25 24  1  0  0  0  0
 13 14  1  1  0  0  0
 15 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7  6  1  0  0  0  0
  6 31  1  6  0  0  0
 13 12  1  0  0  0  0
 22 23  1  0  0  0  0
 13  6  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
  4  2  1  0  0  0  0
 24 22  1  0  0  0  0
  2  3  2  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
  5 30  1  1  0  0  0
 25 57  1  6  0  0  0
 15 47  1  6  0  0  0
 24 56  1  1  0  0  0
 22 52  1  6  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 20 51  1  0  0  0  0
 19 50  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 26 58  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C3=C(C([H])=C([H])O3)[C@]([H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)18(24)19(26-13(2)23)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18+,19-,20-,22+/m0/s1

> <INCHI_KEY>
YFPBRZZBJVPWPJ-QMXKAFJASA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22836144023054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7S,8R,9R,10S,11R)-9-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.638281614999998

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.8911051519433

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7451858254554566

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
99.15499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7S,8R,9R,10S,11R)-9-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.4058    3.5144   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    2.2844   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    1.4372   -1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    2.2420   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    1.1089   -0.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8665    1.4850    0.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8513    2.8708    1.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8997    4.0685    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    3.0668    2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    3.0441    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.8450    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    0.6004    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.2295    1.0818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3261   -0.2855    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -0.9196    0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6377   -2.1792    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -3.3400   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -4.4820    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -5.3730   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -4.8042   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -3.4759   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -2.3607   -1.9654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2459   -1.7939   -3.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.2876   -0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9622   -0.0436   -1.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1787   -0.4749   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.4861   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    3.5485   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    4.4027   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.8229    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.6489   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    3.9175   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    5.0000    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    4.2532   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.4520    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    4.1044    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    2.8611    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.2399    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.9289    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.6903    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    2.0445    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.7607    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -0.2260    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    0.4921    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -0.7129    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -1.0611    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.5184   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -1.9707    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.4591    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -6.3499   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -5.2886   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -2.7811   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.5949   -3.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.1078   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -1.2637   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.7776   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.3735   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1795   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 17 21  2  0
 11 10  1  0
 11 12  1  0
 10  7  1  0
 13 15  1  0
  6  5  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
  5 25  1  0
  7  8  1  6
 25 24  1  0
 13 14  1  1
 15 24  1  0
  7  9  1  0
  7  6  1  0
  6 31  1  6
 13 12  1  0
 22 23  1  0
 13  6  1  0
  5  4  1  0
 25 26  1  0
 15 16  1  0
  4  2  1  0
 24 22  1  0
  2  3  2  0
 22 21  1  0
  2  1  1  0
 11 40  1  0
 11 41  1  0
 10 38  1  0
 10 39  1  0
 12 42  1  0
 12 43  1  0
  5 30  1  1
 25 57  1  6
 15 47  1  6
 24 56  1  1
 22 52  1  6
 16 48  1  0
 16 49  1  0
 20 51  1  0
 19 50  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 26 58  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.406   3.514  -2.160  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.040   2.284  -1.390  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.837   1.437  -1.009  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.697   2.242  -1.174  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.199   1.109  -0.426  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.867   1.485   0.287  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.851   2.871   1.064  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.900   4.069   0.072  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.034   3.067   2.033  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.486   3.044   1.831  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.890   1.845   2.668  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.000   0.600   1.802  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.323   0.230   1.082  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.326  -0.286   2.147  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.021  -0.920   0.029  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.638  -2.179   0.682  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.560  -3.340  -0.224  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.215  -4.482   0.091  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.910  -5.373  -0.892  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.065  -4.804  -1.820  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.159  -3.476  -1.384  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.966  -2.361  -1.965  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.246  -1.794  -3.198  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.276  -1.288  -0.842  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.962  -0.044  -1.434  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.179  -0.475  -2.057  0.00  0.00           O+0
HETATM   27  H   UNK     0      -5.472   3.486  -2.402  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.841   3.549  -3.096  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.205   4.403  -1.557  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.951   0.823   0.317  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.136   1.649  -0.523  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.220   3.918  -0.774  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.598   5.000   0.568  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.903   4.253  -0.318  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.960   2.452   2.930  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.073   4.104   2.388  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.995   2.861   1.554  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.293   3.240   1.111  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.440   3.929   2.479  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.187   1.690   3.493  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.864   2.045   3.131  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.791   0.761   1.057  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.339  -0.226   2.438  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.647   0.492   2.836  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.231  -0.713   1.710  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.882  -1.061   2.779  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.727  -0.518  -0.672  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.686  -1.971   0.923  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.135  -2.459   1.611  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.361  -6.350  -0.790  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.333  -5.289  -2.701  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.922  -2.781  -2.305  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.036  -2.595  -3.891  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.888  -1.108  -3.758  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.672  -1.264  -2.923  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.003  -1.778  -0.177  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.350   0.374  -2.240  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.939  -0.180  -1.514  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   25    4   30                                             
CONECT    6    5    7   31   13                                             
CONECT    7   10    8    9    6                                             
CONECT    8    7   32   33   34                                             
CONECT    9    7   35   36   37                                             
CONECT   10   11    7   38   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   11   13   42   43                                             
CONECT   13   15   14   12    6                                             
CONECT   14   13   44   45   46                                             
CONECT   15   13   24   16   47                                             
CONECT   16   17   15   48   49                                             
CONECT   17   16   21   18                                                  
CONECT   18   19   17                                                       
CONECT   19   20   18   50                                                  
CONECT   20   21   19   51                                                  
CONECT   21   17   20   22                                                  
CONECT   22   23   24   21   52                                             
CONECT   23   22   53   54   55                                             
CONECT   24   25   15   22   56                                             
CONECT   25    5   24   26   57                                             
CONECT   26   25   58                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
   -4.4058    3.5144   -2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398    2.2844   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    1.4372   -1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    2.2420   -1.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    1.1089   -0.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8665    1.4850    0.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8513    2.8708    1.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8997    4.0685    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    3.0668    2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    3.0441    1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.8450    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    0.6004    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    0.2295    1.0818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3261   -0.2855    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -0.9196    0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6377   -2.1792    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -3.3400   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -4.4820    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -5.3730   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -4.8042   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -3.4759   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -2.3607   -1.9654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2459   -1.7939   -3.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -1.2876   -0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9622   -0.0436   -1.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1787   -0.4749   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    3.4861   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    3.5485   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    4.4027   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    0.8229    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.6489   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    3.9175   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    5.0000    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    4.2532   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.4520    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    4.1044    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    2.8611    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    3.2399    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    3.9289    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    1.6903    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    2.0445    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    0.7607    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -0.2260    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    0.4921    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -0.7129    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -1.0611    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -0.5184   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -1.9707    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.4591    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -6.3499   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -5.2886   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -2.7811   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -2.5949   -3.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877   -1.1078   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -1.2637   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -1.7776   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.3735   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -0.1795   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 17 21  2  0
 11 10  1  0
 11 12  1  0
 10  7  1  0
 13 15  1  0
  6  5  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
  5 25  1  0
  7  8  1  6
 25 24  1  0
 13 14  1  1
 15 24  1  0
  7  9  1  0
  7  6  1  0
  6 31  1  6
 13 12  1  0
 22 23  1  0
 13  6  1  0
  5  4  1  0
 25 26  1  0
 15 16  1  0
  4  2  1  0
 24 22  1  0
  2  3  2  0
 22 21  1  0
  2  1  1  0
 11 40  1  0
 11 41  1  0
 10 38  1  0
 10 39  1  0
 12 42  1  0
 12 43  1  0
  5 30  1  1
 25 57  1  6
 15 47  1  6
 24 56  1  1
 22 52  1  6
 16 48  1  0
 16 49  1  0
 20 51  1  0
 19 50  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 26 58  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₄

Average Mass

360.4940 Da

Monoisotopic Mass

360.23006 Da

IUPAC Name

(1S,2R,7S,8R,9R,10S,11R)-9-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate

Traditional Name

(1S,2R,7S,8R,9R,10S,11R)-9-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C3=C(C([H])=C([H])O3)[C@]([H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)18(24)19(26-13(2)23)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18+,19-,20-,22+/m0/s1

InChI Key

YFPBRZZBJVPWPJ-QMXKAFJASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Bowdichia nitida	JEOL database	Matsuno, Y., et al, J. Nat. Prod. 72, 976 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Naphthofuran
Benzofuran
Cyclic alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.92	ALOGPS
logP	3.64	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.16 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

24621450

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44130070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kubo M, Uemura M, Harada K, Ohsaki A, Fukuyama Y: A New Pimarane-type Diterpenoid from the Seeds of Bowdichia virgilioides. Nat Prod Commun. 2016 Jul;11(7):917-919. [PubMed:30452162 ]
Matsuno, Y., et al. (2009). Matsuno, Y., et al, J. Nat. Prod. 72, 976 (2009). J. Nat. Prod..

Showing NP-Card for sucutinirane E (NP0034427)

MOL for NP0034427 (sucutinirane E)

3D MOL for NP0034427 (sucutinirane E)

3D SDF for NP0034427 (sucutinirane E)

3D-SDF for NP0034427 (sucutinirane E)

PDB for NP0034427 (sucutinirane E)

3D PDB for NP0034427 (sucutinirane E)

SMILES for NP0034427 (sucutinirane E)

INCHI for NP0034427 (sucutinirane E)

Structure for NP0034427 (sucutinirane E)

3D Structure for NP0034427 (sucutinirane E)