NP-MRD: Showing NP-Card for (+)-parviflorol (NP0029793)

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Record Information

Version

2.0

Created at

2021-06-19 21:19:20 UTC

Updated at

2021-06-29 23:57:23 UTC

NP-MRD ID

NP0029793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-parviflorol

Provided By

JEOL Database JEOL Logo

Description

(+)-parviflorol is found in Hopea parviflora. (+)-parviflorol was first documented in 2000 (Tanaka, T., et al.). Based on a literature review very few articles have been published on CHEMBL1939430.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123193D          

 44 47  0  0  0  0            999 V2000
    1.3689   -0.4300    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.5486    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.1390    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4455    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.1516    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    3.4227    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.5809    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.2769    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.2865    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.4741    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.9045    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870   -2.9580    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.8399    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -3.7934    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -4.8889    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -5.7951    4.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -5.0534    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -4.0990    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.8765   -1.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7450   -3.0085   -1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.7979   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.3133   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -2.3345   -2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6496   -1.0007   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2248   -2.7175   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -3.1914   -4.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.8665   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.6428    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  2  0  0  0  0
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 16 36  1  0  0  0  0
 20 40  1  0  0  0  0
M  END

     RDKit          3D

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    0.5997   -0.5486    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.1390    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4455    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.1516    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    3.4227    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.5809    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.2769    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.2865    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.4741    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.9045    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870   -2.9580    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.8399    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -3.7934    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -4.8889    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -5.7951    4.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -5.0534    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8504   -2.3133   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -2.3345   -2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0532   -1.8417   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9878    2.1612    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    0.3260    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4800   -1.9993    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -3.6786    4.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0
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M  END


  Mrv1652306192123193D          

 44 47  0  0  0  0            999 V2000
    1.3689   -0.4300    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.5486    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.1390    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4455    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.1516    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    3.4227    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.5809    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.2769    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.2865    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7440   -4.8889    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -5.7951    4.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -5.0534    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -4.0990    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.8765   -1.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7450   -3.0085   -1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.7979   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.3133   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -2.3345   -2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0746   -1.2464   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    1.8926    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9878    2.1612    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    0.3260    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2248   -2.7175   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -3.1914   -4.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.8665   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.6428    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  2  0  0  0  0
 25 23  1  0  0  0  0
 11 19  1  0  0  0  0
 23 22  2  0  0  0  0
 22 21  1  0  0  0  0
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 11 33  1  6  0  0  0
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 25 43  1  0  0  0  0
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 13 34  1  0  0  0  0
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 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
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 27 44  1  0  0  0  0
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 16 36  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])C2=C(O[H])C([H])=C(O[H])C([H])=C2C(=O)C2=C(C([H])=C(O[H])C([H])=C2O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O7/c22-10-3-1-9(2-4-10)17-18-13(5-11(23)7-15(18)25)21(28)19-14(20(17)27)6-12(24)8-16(19)26/h1-8,17,20,22-27H/t17-,20+/m0/s1

> <INCHI_KEY>
QLUPKRIWOVDUPU-FXAWDEMLSA-N

> <FORMULA>
C21H16O7

> <MOLECULAR_WEIGHT>
380.352

> <EXACT_MASS>
380.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.40056669467038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10S)-5,7,10,13,15-pentahydroxy-9-(4-hydroxyphenyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
3.395854853

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.739666045147496

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.739802385165729

> <JCHEM_PKA_STRONGEST_BASIC>
-3.388184943656685

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
100.90029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10S)-5,7,10,13,15-pentahydroxy-9-(4-hydroxyphenyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.3689   -0.4300    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.5486    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.1390    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4455    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.1516    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    3.4227    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.5809    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.2769    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.2865    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.4741    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.9045    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870   -2.9580    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.8399    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -3.7934    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -4.8889    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -5.7951    4.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -5.0534    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -4.0990    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.8765   -1.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7450   -3.0085   -1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.7979   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.3133   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -2.3345   -2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -2.8452   -3.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.8417   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -1.3074   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.8380    0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -1.2464   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    1.8926    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    3.6726    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    2.1612    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    0.3260    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -2.1897    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.9993    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -3.6786    4.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -6.4655    3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -5.9150    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -4.2781   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -1.0007   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -2.9818   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -2.7175   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -3.1914   -4.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.8665   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.6428    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  2  0
 25 23  1  0
 11 19  1  0
 23 22  2  0
 22 21  1  0
  8  7  1  0
  2 28  1  0
 12 13  2  0
  7  5  2  0
 13 14  1  0
 19 21  1  0
 14 15  2  0
  5  4  1  0
 15 17  1  0
  4  3  2  0
 17 18  2  0
 18 12  1  0
 11 12  1  0
  8  9  1  0
  3  2  1  0
  5  6  1  0
 21 28  2  0
  2  1  2  0
  3 10  1  0
 26 27  1  0
 28 26  1  0
 23 24  1  0
 10 11  1  0
 15 16  1  0
 26 25  2  0
 19 20  1  0
 11 33  1  6
 19 39  1  6
  7 31  1  0
  4 29  1  0
 25 43  1  0
 22 41  1  0
 13 34  1  0
 14 35  1  0
 17 37  1  0
 18 38  1  0
  9 32  1  0
  6 30  1  0
 27 44  1  0
 24 42  1  0
 16 36  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       1.369  -0.430   1.985  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.600  -0.549   1.029  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.701   0.139   1.132  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.680   1.446   1.648  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.867   2.152   1.782  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.889   3.423   2.273  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.076   1.581   1.412  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.092   0.277   0.921  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.281  -0.287   0.547  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.912  -0.474   0.790  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.944  -1.905   0.278  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.487  -2.958   1.297  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.875  -2.840   2.647  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.499  -3.793   3.596  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.744  -4.889   3.207  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.394  -5.795   4.162  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.372  -5.053   1.880  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.753  -4.099   0.930  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.280  -1.877  -1.128  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.745  -3.009  -1.890  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.239  -1.798  -1.201  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.850  -2.313  -2.373  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.232  -2.334  -2.527  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.815  -2.845  -3.648  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.053  -1.842  -1.533  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.480  -1.307  -0.383  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.381  -0.838   0.542  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.075  -1.246  -0.204  0.00  0.00           C+0
HETATM   29  H   UNK     0       0.268   1.893   1.938  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.989   3.673   2.545  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.988   2.161   1.518  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.004   0.326   0.769  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.991  -2.190   0.105  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.480  -1.999   2.981  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.796  -3.679   4.634  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.178  -6.465   3.755  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.206  -5.915   1.560  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.464  -4.278  -0.103  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.650  -1.001  -1.680  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.718  -2.982  -1.884  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.225  -2.717  -3.167  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.121  -3.191  -4.233  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.133  -1.867  -1.647  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.886  -0.643   1.370  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   28    3    1                                                  
CONECT    3    4    2   10                                                  
CONECT    4    5    3   29                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   30                                                       
CONECT    7    8    5   31                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   32                                                       
CONECT   10    8    3   11                                                  
CONECT   11   19   12   10   33                                             
CONECT   12   13   18   11                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   36                                                       
CONECT   17   15   18   37                                                  
CONECT   18   17   12   38                                                  
CONECT   19   11   21   20   39                                             
CONECT   20   19   40                                                       
CONECT   21   22   19   28                                                  
CONECT   22   23   21   41                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   42                                                       
CONECT   25   23   26   43                                                  
CONECT   26   27   28   25                                                  
CONECT   27   26   44                                                       
CONECT   28    2   21   26                                                  
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    1.3689   -0.4300    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.5486    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.1390    1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    1.4455    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.1516    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    3.4227    2.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.5809    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.2769    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -0.2865    0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.4741    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.9045    0.2784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4870   -2.9580    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -2.8399    2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -3.7934    3.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -4.8889    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -5.7951    4.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -5.0534    1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -4.0990    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.8765   -1.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7450   -3.0085   -1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.7979   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.3133   -2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -2.3345   -2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -2.8452   -3.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.8417   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -1.3074   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.8380    0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -1.2464   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    1.8926    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    3.6726    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    2.1612    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    0.3260    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -2.1897    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.9993    2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -3.6786    4.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -6.4655    3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -5.9150    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -4.2781   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -1.0007   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -2.9818   -1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -2.7175   -3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -3.1914   -4.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.8665   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.6428    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  2  0
 25 23  1  0
 11 19  1  0
 23 22  2  0
 22 21  1  0
  8  7  1  0
  2 28  1  0
 12 13  2  0
  7  5  2  0
 13 14  1  0
 19 21  1  0
 14 15  2  0
  5  4  1  0
 15 17  1  0
  4  3  2  0
 17 18  2  0
 18 12  1  0
 11 12  1  0
  8  9  1  0
  3  2  1  0
  5  6  1  0
 21 28  2  0
  2  1  2  0
  3 10  1  0
 26 27  1  0
 28 26  1  0
 23 24  1  0
 10 11  1  0
 15 16  1  0
 26 25  2  0
 19 20  1  0
 11 33  1  6
 19 39  1  6
  7 31  1  0
  4 29  1  0
 25 43  1  0
 22 41  1  0
 13 34  1  0
 14 35  1  0
 17 37  1  0
 18 38  1  0
  9 32  1  0
  6 30  1  0
 27 44  1  0
 24 42  1  0
 16 36  1  0
 20 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₆O₇

Average Mass

380.3520 Da

Monoisotopic Mass

380.08960 Da

IUPAC Name

(9S,10S)-5,7,10,13,15-pentahydroxy-9-(4-hydroxyphenyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one

Traditional Name

(9S,10S)-5,7,10,13,15-pentahydroxy-9-(4-hydroxyphenyl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])C2=C(O[H])C([H])=C(O[H])C([H])=C2C(=O)C2=C(C([H])=C(O[H])C([H])=C2O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C21H16O7/c22-10-3-1-9(2-4-10)17-18-13(5-11(23)7-15(18)25)21(28)19-14(20(17)27)6-12(24)8-16(19)26/h1-8,17,20,22-27H/t17-,20+/m0/s1

InChI Key

QLUPKRIWOVDUPU-FXAWDEMLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Hopea parviflora	JEOL database	Tanaka, T., et al, Phytochemistry 53, 1015 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	2.28	ALOGPS
logP	3.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	138.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.9 m³·mol⁻¹	ChemAxon
Polarizability	37.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

28489100

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57402416

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, T., et al. (2000). Tanaka, T., et al, Phytochemistry 53, 1015 (2000). Phytochem..

Showing NP-Card for (+)-parviflorol (NP0029793)

MOL for NP0029793 ((+)-parviflorol)

3D MOL for NP0029793 ((+)-parviflorol)

3D SDF for NP0029793 ((+)-parviflorol)

3D-SDF for NP0029793 ((+)-parviflorol)

PDB for NP0029793 ((+)-parviflorol)

3D PDB for NP0029793 ((+)-parviflorol)

SMILES for NP0029793 ((+)-parviflorol)

INCHI for NP0029793 ((+)-parviflorol)

Structure for NP0029793 ((+)-parviflorol)

3D Structure for NP0029793 ((+)-parviflorol)