NP-MRD: Showing NP-Card for methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate (NP0143002)

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Record Information

Version

2.0

Created at

2022-09-01 21:40:19 UTC

Updated at

2022-09-01 21:40:19 UTC

NP-MRD ID

NP0143002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate

Description

Methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]Nonadecane]-9',11'-diene-15'-carboxylate belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate is found in Pestalotiopsis fici. Based on a literature review very few articles have been published on methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]Nonadecane]-9',11'-diene-15'-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223402D          

 45 52  0  0  0  0            999 V2000
   -0.3161    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    1.4868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070   -2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6359   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.2554    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 15 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 44  1  0  0  0  0
 12 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END

     RDKit          3D

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   -5.4767   -1.5034   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9855   -1.5810   -0.1900 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309012223402D          

 45 52  0  0  0  0            999 V2000
   -0.3161    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409    2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    1.4868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790   -0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070   -2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851   -3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -4.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -4.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   -4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7963   -1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -2.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061   -2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -3.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.2554    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 44  1  0  0  0  0
 12 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2(CC3(C)C=C4C5=CC(O)C6OC6(CC=C(C)C)C5OOC4(C13Cl)C21OC(=O)C2=C(O)C=C(C)C=C2O1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24-17(11-20(36)25(30)42-30)18-12-28(4)14-29(27(38)40-6)13-22(39-5)31(28,34)32(18,45-44-24)33(29)41-21-10-16(3)9-19(35)23(21)26(37)43-33/h7,9-12,20,22,24-25,35-36H,8,13-14H2,1-6H3

> <INCHI_KEY>
HKLJTOFDHIFETB-UHFFFAOYSA-N

> <FORMULA>
C33H35ClO11

> <MOLECULAR_WEIGHT>
643.08

> <EXACT_MASS>
642.1867896

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.62523241953887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
5.008195447000001

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.683792819561916

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.803263019853231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3745340367977397

> <JCHEM_POLAR_SURFACE_AREA>
142.51

> <JCHEM_REFRACTIVITY>
157.93409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.590   1.839   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.616   0.299   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.705  -0.493   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.679  -2.033   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.051   0.254   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.568   1.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.898   2.617   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.063   4.148   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.819   5.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.029   1.491   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.878   2.775   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       5.316   0.969   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.521  -0.557   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.883   0.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.248  -0.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.427  -1.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.899  -1.121   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.029  -2.167   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.500  -1.712   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.687  -3.669   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.346  -5.171   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.216  -4.124   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.170  -5.254   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.626  -6.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.579  -7.855   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.035  -9.326   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.077  -7.514   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.086  -3.078   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.519  -3.326   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.756  -1.937   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.588  -0.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.073  -0.947   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.162  -2.036   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.764  -3.523   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.853  -4.612   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.276  -3.922   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.878  -5.410   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.967  -6.499   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.391  -5.809   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.699  -4.720   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.186  -5.119   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.300  -3.233   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.187  -2.834   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.585  -1.346   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.623   0.477   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32   45                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12   31                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   45                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   15   10   32                                             
CONECT   32   31    5   33   44                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43   32                                                       
CONECT   45   12    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Value	Source
Methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0,.0,.0,.0,]nonadecane]-9',11'-diene-15'-carboxylic acid	Generator

Chemical Formula

C₃₃H₃₅ClO₁₁

Average Mass

643.0800 Da

Monoisotopic Mass

642.18679 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC2(CC3(C)C=C4C5=CC(O)C6OC6(CC=C(C)C)C5OOC4(C13Cl)C21OC(=O)C2=C(O)C=C(C)C=C2O1)C(=O)OC

InChI Identifier

InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24-17(11-20(36)25(30)42-30)18-12-28(4)14-29(27(38)40-6)13-22(39-5)31(28,34)32(18,45-44-24)33(29)41-21-10-16(3)9-19(35)23(21)26(37)43-33/h7,9-12,20,22,24-25,35-36H,8,13-14H2,1-6H3

InChI Key

HKLJTOFDHIFETB-UHFFFAOYSA-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
Pestalotiopsis fici	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Ortho-dioxane
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Carboxylic acid ester
Lactone
Dialkyl peroxide
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Alkyl chloride
Alkyl halide
Organohalogen compound
Organochloride
Organooxygen compound
Carbonyl group
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	3.6	ALOGPS
logS	-4.4	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

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

75090743

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate (NP0143002)

MOL for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

3D MOL for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

3D SDF for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

3D-SDF for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

PDB for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

3D PDB for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

SMILES for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

INCHI for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

Structure for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)

3D Structure for NP0143002 (methyl 18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0¹,¹¹.0⁴,¹⁰.0⁵,⁷.0¹³,¹⁸]nonadecane]-9',11'-diene-15'-carboxylate)