NP-MRD: Showing NP-Card for trigoflavidol B (NP0036723)

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Record Information

Version

2.0

Created at

2021-06-20 19:49:19 UTC

Updated at

2021-06-30 00:08:31 UTC

NP-MRD ID

NP0036723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigoflavidol B

Provided By

JEOL Database JEOL Logo

Description

Trigoflavidol B belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. trigoflavidol B is found in Trigonostemon flavidus. trigoflavidol B was first documented in 2012 (Tang, G. -H., et al.). Based on a literature review very few articles have been published on Trigoflavidol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121493D          

 77 83  0  0  0  0            999 V2000
   -2.6569   -0.8317    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    0.1126    2.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.0053    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.7836    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    1.0238    0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0345    2.3198    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    1.1169   -1.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0179    2.0086   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -0.1432   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.6317   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    2.2792   -3.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    2.6525   -4.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
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    1.7592    1.9046    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.9155    4.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    1.0905    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 45  1  1
 21 19  2  0
 19 17  1  0
 28 41  1  0
 29 30  1  0
 30 31  2  0
 31 34  1  0
 12 11  2  0
 17 16  2  0
 41 34  2  0
 16 15  1  0
 34 35  1  0
 23 10  2  0
 35 36  2  0
 11 10  1  0
 36 38  1  0
 23 22  1  0
 38 40  2  0
 40 41  1  0
 15 12  1  0
 38 39  1  0
 45 44  1  0
 36 37  1  0
 10  7  1  0
 31 32  1  0
  7  5  1  0
 32 33  1  0
  5 24  1  0
 42 43  1  0
 24 23  1  0
 19 20  1  0
 26 25  1  0
 17 18  1  0
 15 22  2  0
 12 13  1  0
 26 44  2  0
 13 14  1  0
 24 25  1  0
  5  3  1  0
 44 42  1  0
  3  4  2  0
 42 29  2  0
  3  2  1  0
 22 21  1  0
  2  1  1  0
 28 27  2  0
  5  6  1  1
 27 26  1  0
  7  9  1  6
 28 29  1  0
  7  8  1  0
 11 54  1  0
 21 63  1  0
 16 58  1  0
 27 64  1  0
 30 65  1  0
 35 69  1  0
 40 74  1  0
 39 73  1  0
 37 70  1  0
 37 71  1  0
 37 72  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 20 62  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  9 53  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
M  END


  Mrv1652306202121493D          

 77 83  0  0  0  0            999 V2000
   -2.6569   -0.8317    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    0.1126    2.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.0053    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.7836    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    1.0238    0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0345    2.3198    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    1.1169   -1.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0179    2.0086   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -0.1432   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.6317   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    2.2792   -3.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    2.6525   -4.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    3.3127   -5.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    3.5536   -5.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    2.3524   -3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.7129   -4.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    2.4081   -3.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    2.8002   -4.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.7110   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616    1.3840   -2.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.3454   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    1.6642   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    1.3292   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.5995   -0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465   -0.8213   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.1697    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -2.4516    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.6895    1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.5549    2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -1.7774    3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -3.0545    3.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -3.3013    5.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -2.1933    5.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -4.1816    3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -5.4867    3.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -6.6334    2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -7.9790    3.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -6.4597    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -7.4968    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -5.1871    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -4.0109    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -0.2363    2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    0.9844    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.0949    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    1.0781    0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.6776    4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.8543    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -0.6699    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    2.2619    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    1.6362   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    3.0489   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    2.0010   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.6162   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    2.4700   -3.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    4.0512   -6.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    4.2254   -5.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.6157   -6.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    3.2430   -5.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.9076   -4.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    3.3807   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    3.4212   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.8322   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.8007   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -3.2512    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.9246    4.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -1.5266    5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.6539    6.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -2.5821    6.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -5.6083    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -8.6280    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -7.9070    4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -8.4445    2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -8.3280    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -5.1411    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    1.9046    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.9155    4.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    1.0905    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 45  1  1  0  0  0
 21 19  2  0  0  0  0
 19 17  1  0  0  0  0
 28 41  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 12 11  2  0  0  0  0
 17 16  2  0  0  0  0
 41 34  2  0  0  0  0
 16 15  1  0  0  0  0
 34 35  1  0  0  0  0
 23 10  2  0  0  0  0
 35 36  2  0  0  0  0
 11 10  1  0  0  0  0
 36 38  1  0  0  0  0
 23 22  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 15 12  1  0  0  0  0
 38 39  1  0  0  0  0
 45 44  1  0  0  0  0
 36 37  1  0  0  0  0
 10  7  1  0  0  0  0
 31 32  1  0  0  0  0
  7  5  1  0  0  0  0
 32 33  1  0  0  0  0
  5 24  1  0  0  0  0
 42 43  1  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
 26 25  1  0  0  0  0
 17 18  1  0  0  0  0
 15 22  2  0  0  0  0
 12 13  1  0  0  0  0
 26 44  2  0  0  0  0
 13 14  1  0  0  0  0
 24 25  1  0  0  0  0
  5  3  1  0  0  0  0
 44 42  1  0  0  0  0
  3  4  2  0  0  0  0
 42 29  2  0  0  0  0
  3  2  1  0  0  0  0
 22 21  1  0  0  0  0
  2  1  1  0  0  0  0
 28 27  2  0  0  0  0
  5  6  1  1  0  0  0
 27 26  1  0  0  0  0
  7  9  1  6  0  0  0
 28 29  1  0  0  0  0
  7  8  1  0  0  0  0
 11 54  1  0  0  0  0
 21 63  1  0  0  0  0
 16 58  1  0  0  0  0
 27 64  1  0  0  0  0
 30 65  1  0  0  0  0
 35 69  1  0  0  0  0
 40 74  1  0  0  0  0
 39 73  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 20 62  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  6 49  1  0  0  0  0
  9 53  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])C(OC([H])([H])[H])=C([H])C1=C2[C@]2(OC3=C(O2)C(=C2C([H])=C(OC([H])([H])[H])C4=C(C([H])=C(O[H])C(=C4[H])C([H])([H])[H])C2=C3[H])C([H])([H])[H])[C@](O[H])(C(=O)OC([H])([H])[H])[C@@]1(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O10/c1-15-8-21-19(10-25(15)36)20-13-29-31(17(3)18(20)12-27(21)41-5)45-35(44-29)30-23-11-26(37)16(2)9-22(23)28(42-6)14-24(30)33(4,39)34(35,40)32(38)43-7/h8-14,36-37,39-40H,1-7H3/t33-,34+,35-/m1/s1

> <INCHI_KEY>
SQKDBCWVGPHQAS-GVBYMILNSA-N

> <FORMULA>
C35H32O10

> <MOLECULAR_WEIGHT>
612.631

> <EXACT_MASS>
612.19954723

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43662811232248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,3R)-2,3,4',8-tetrahydroxy-5,8'-dimethoxy-3,5',7,11'-tetramethyl-2,3-dihydro-13',15'-dioxaspiro[cyclopenta[a]naphthalene-1,14'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(17'),2'(7'),3',5',8',10',12'(16')-heptaene-2-carboxylate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.980416361333334

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.876842660331297

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.251575367887343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8590479200640173

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
163.84690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,3R)-2,3,4',8-tetrahydroxy-5,8'-dimethoxy-3,5',7,11'-tetramethyl-13',15'-dioxaspiro[cyclopenta[a]naphthalene-1,14'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(17'),2'(7'),3',5',8',10',12'(16')-heptaene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
   -2.6569   -0.8317    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    0.1126    2.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.0053    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.7836    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    1.0238    0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0345    2.3198    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    1.1169   -1.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0179    2.0086   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -0.1432   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.6317   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    2.2792   -3.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    2.6525   -4.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    3.3127   -5.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    3.5536   -5.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    2.3524   -3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.7129   -4.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    2.4081   -3.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    2.8002   -4.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.7110   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616    1.3840   -2.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.3454   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    1.6642   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    1.3292   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.5995   -0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465   -0.8213   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.1697    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -2.4516    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.6895    1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.5549    2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -1.7774    3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -3.0545    3.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -3.3013    5.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -2.1933    5.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -4.1816    3.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -5.4867    3.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -6.6334    2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -7.9790    3.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -6.4597    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -7.4968    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -5.1871    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -4.0109    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -0.2363    2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    0.9844    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.0949    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    1.0781    0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.6776    4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.8543    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -0.6699    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    2.2619    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    1.6362   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    3.0489   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    2.0010   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.6162   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    2.4700   -3.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    4.0512   -6.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    4.2254   -5.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.6157   -6.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    3.2430   -5.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.9076   -4.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    3.3807   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    3.4212   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.8322   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.8007   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -3.2512    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.9246    4.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -1.5266    5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.6539    6.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -2.5821    6.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -5.6083    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -8.6280    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -7.9070    4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -8.4445    2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -8.3280    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -5.1411    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    1.9046    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.9155    4.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    1.0905    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 45  1  1
 21 19  2  0
 19 17  1  0
 28 41  1  0
 29 30  1  0
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 31 34  1  0
 12 11  2  0
 17 16  2  0
 41 34  2  0
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 34 35  1  0
 23 10  2  0
 35 36  2  0
 11 10  1  0
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 23 22  1  0
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 15 12  1  0
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 45 44  1  0
 36 37  1  0
 10  7  1  0
 31 32  1  0
  7  5  1  0
 32 33  1  0
  5 24  1  0
 42 43  1  0
 24 23  1  0
 19 20  1  0
 26 25  1  0
 17 18  1  0
 15 22  2  0
 12 13  1  0
 26 44  2  0
 13 14  1  0
 24 25  1  0
  5  3  1  0
 44 42  1  0
  3  4  2  0
 42 29  2  0
  3  2  1  0
 22 21  1  0
  2  1  1  0
 28 27  2  0
  5  6  1  1
 27 26  1  0
  7  9  1  6
 28 29  1  0
  7  8  1  0
 11 54  1  0
 21 63  1  0
 16 58  1  0
 27 64  1  0
 30 65  1  0
 35 69  1  0
 40 74  1  0
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 37 70  1  0
 37 71  1  0
 37 72  1  0
 33 66  1  0
 33 67  1  0
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 43 75  1  0
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 18 59  1  0
 18 60  1  0
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 14 55  1  0
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  1 46  1  0
  1 47  1  0
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  6 49  1  0
  9 53  1  0
  8 50  1  0
  8 51  1  0
  8 52  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      -2.657  -0.832   3.207  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.135   0.113   2.270  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.662   0.005   1.014  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.546  -0.784   0.698  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.023   1.024   0.077  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.034   2.320   0.742  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.778   1.117  -1.281  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.018   2.009  -1.240  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.144  -0.143  -1.847  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.664   1.632  -2.169  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.795   2.279  -3.389  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.645   2.652  -4.088  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.674   3.313  -5.297  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.942   3.554  -5.891  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.649   2.352  -3.571  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.826   2.713  -4.271  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.108   2.408  -3.797  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.325   2.800  -4.582  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.216   1.711  -2.601  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.462   1.384  -2.141  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.081   1.345  -1.878  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.783   1.664  -2.334  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.394   1.329  -1.635  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.568   0.600  -0.307  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.447  -0.821  -0.528  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.415  -1.170   0.466  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.822  -2.452   0.754  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.721  -2.689   1.824  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.181  -1.555   2.570  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.075  -1.777   3.632  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.524  -3.054   3.977  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.397  -3.301   5.012  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.923  -2.193   5.730  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.078  -4.182   3.256  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.519  -5.487   3.593  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.103  -6.633   2.904  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.615  -7.979   3.323  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.221  -6.460   1.848  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.743  -7.497   1.099  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.770  -5.187   1.493  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.176  -4.011   2.175  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.742  -0.236   2.241  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.200   0.984   2.992  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.858  -0.095   1.187  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.338   1.078   0.721  0.00  0.00           O+0
HETATM   46  H   UNK     0      -2.147  -0.678   4.162  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.460  -1.854   2.871  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.729  -0.670   3.355  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.356   2.262   1.444  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.735   1.636  -0.500  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.778   3.049  -0.997  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.543   2.001  -2.202  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.700  -0.616  -1.193  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.789   2.470  -3.775  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.771   4.051  -6.851  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.546   4.225  -5.273  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.470   2.616  -6.093  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.736   3.243  -5.219  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.838   1.908  -4.953  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.011   3.381  -3.957  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.063   3.421  -5.445  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.367   0.832  -1.348  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.217   0.801  -0.953  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.429  -3.251   0.136  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.426  -0.925   4.203  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.489  -1.527   5.071  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.129  -1.654   6.258  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.616  -2.582   6.483  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.213  -5.608   4.425  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.782  -8.628   3.613  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.291  -7.907   4.182  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.171  -8.444   2.503  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.130  -8.328   1.413  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.081  -5.141   0.654  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.759   1.905   2.595  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.905   0.916   4.045  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.287   1.091   2.918  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    7   24    3    6                                             
CONECT    6    5   49                                                       
CONECT    7   10    5    9    8                                             
CONECT    8    7   50   51   52                                             
CONECT    9    7   53                                                       
CONECT   10   23   11    7                                                  
CONECT   11   12   10   54                                                  
CONECT   12   11   15   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   55   56   57                                             
CONECT   15   16   12   22                                                  
CONECT   16   17   15   58                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   59   60   61                                             
CONECT   19   21   17   20                                                  
CONECT   20   19   62                                                       
CONECT   21   19   22   63                                                  
CONECT   22   23   15   21                                                  
CONECT   23   10   22   24                                                  
CONECT   24   45    5   23   25                                             
CONECT   25   26   24                                                       
CONECT   26   25   44   27                                                  
CONECT   27   28   26   64                                                  
CONECT   28   41   27   29                                                  
CONECT   29   30   42   28                                                  
CONECT   30   29   31   65                                                  
CONECT   31   30   34   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   66   67   68                                             
CONECT   34   31   41   35                                                  
CONECT   35   34   36   69                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   70   71   72                                             
CONECT   38   36   40   39                                                  
CONECT   39   38   73                                                       
CONECT   40   38   41   74                                                  
CONECT   41   28   34   40                                                  
CONECT   42   43   44   29                                                  
CONECT   43   42   75   76   77                                             
CONECT   44   45   26   42                                                  
CONECT   45   24   44                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   27                                                            
CONECT   65   30                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   43                                                            
CONECT   76   43                                                            
CONECT   77   43                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  166    0
END

RDKit          3D

77 83  0  0  0  0  0  0  0  0999 V2000
   -2.6569   -0.8317    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    0.1126    2.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.0053    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.7836    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    1.0238    0.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0345    2.3198    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    1.1169   -1.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0179    2.0086   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -0.1432   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.6317   -2.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    2.2792   -3.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    2.6525   -4.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    3.3127   -5.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    3.5536   -5.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    2.3524   -3.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.7129   -4.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081    2.4081   -3.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    2.8002   -4.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.7110   -2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616    1.3840   -2.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.3454   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    1.6642   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    1.3292   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.5995   -0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465   -0.8213   -0.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.1697    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -2.4516    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.6895    1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.5549    2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -1.7774    3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -3.0545    3.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -3.3013    5.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -2.1933    5.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5186   -5.4867    3.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027   -6.6334    2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -7.9790    3.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -6.4597    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -7.4968    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1756   -4.0109    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -0.2363    2.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    0.9844    2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.0949    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    1.0781    0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.6776    4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.8543    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290   -0.6699    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    2.2619    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    1.6362   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    3.0489   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5431    2.0010   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.6162   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    2.4700   -3.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    4.0512   -6.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    4.2254   -5.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    2.6157   -6.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    3.2430   -5.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.9076   -4.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    3.3807   -3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    3.4212   -5.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.8322   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.8007   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286   -3.2512    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.9246    4.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -1.5266    5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.6539    6.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6156   -2.5821    6.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -5.6083    4.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -8.6280    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -7.9070    4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -8.4445    2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -8.3280    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -5.1411    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    1.9046    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.9155    4.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    1.0905    2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₂O₁₀

Average Mass

612.6310 Da

Monoisotopic Mass

612.19955 Da

IUPAC Name

methyl (1R,2S,3R)-2,3,4',8-tetrahydroxy-5,8'-dimethoxy-3,5',7,11'-tetramethyl-2,3-dihydro-13',15'-dioxaspiro[cyclopenta[a]naphthalene-1,14'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(17'),2'(7'),3',5',8',10',12'(16')-heptaene-2-carboxylate

Traditional Name

methyl (1R,2S,3R)-2,3,4',8-tetrahydroxy-5,8'-dimethoxy-3,5',7,11'-tetramethyl-13',15'-dioxaspiro[cyclopenta[a]naphthalene-1,14'-tetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadecane]-1'(17'),2'(7'),3',5',8',10',12'(16')-heptaene-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1C([H])([H])[H])C(OC([H])([H])[H])=C([H])C1=C2[C@]2(OC3=C(O2)C(=C2C([H])=C(OC([H])([H])[H])C4=C(C([H])=C(O[H])C(=C4[H])C([H])([H])[H])C2=C3[H])C([H])([H])[H])[C@](O[H])(C(=O)OC([H])([H])[H])[C@@]1(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H32O10/c1-15-8-21-19(10-25(15)36)20-13-29-31(17(3)18(20)12-27(21)41-5)45-35(44-29)30-23-11-26(37)16(2)9-22(23)28(42-6)14-24(30)33(4,39)34(35,40)32(38)43-7/h8-14,36-37,39-40H,1-7H3/t33-,34+,35-/m1/s1

InChI Key

SQKDBCWVGPHQAS-GVBYMILNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Trigonostemon flavidus	JEOL database	Tang, G. -H., et al, J. Nat. Prod. 75, 996 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
2-naphthol
Naphthalene
Benzodioxole
Indane
Anisole
Alkyl aryl ether
Ketal
1-hydroxy-2-unsubstituted benzenoid
Methyl ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Acetal
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen 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	4.15	ALOGPS
logP	5.98	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.85 m³·mol⁻¹	ChemAxon
Polarizability	66.44 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

28527998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59051758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang, G. -H., et al. (2012). Tang, G. -H., et al, J. Nat. Prod. 75, 996 (2012). J. Nat. Prod..

Showing NP-Card for trigoflavidol B (NP0036723)

MOL for NP0036723 (trigoflavidol B)

3D MOL for NP0036723 (trigoflavidol B)

3D SDF for NP0036723 (trigoflavidol B)

3D-SDF for NP0036723 (trigoflavidol B)

PDB for NP0036723 (trigoflavidol B)

3D PDB for NP0036723 (trigoflavidol B)

SMILES for NP0036723 (trigoflavidol B)

INCHI for NP0036723 (trigoflavidol B)

Structure for NP0036723 (trigoflavidol B)

3D Structure for NP0036723 (trigoflavidol B)