NP-MRD: Showing NP-Card for perviridisinol B (NP0043278)

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Record Information

Version

1.0

Created at

2021-06-21 00:43:55 UTC

Updated at

2021-06-30 00:18:52 UTC

NP-MRD ID

NP0043278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

perviridisinol B

Provided By

JEOL Database JEOL Logo

Description

Perviridisinol B belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. perviridisinol B is found in Aglaia perviridis. It was first documented in 2021 (PMID: 34610622). Based on a literature review a significant number of articles have been published on Perviridisinol B (PMID: 34610608) (PMID: 34610582) (PMID: 34610539) (PMID: 34610502).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 81 86  0  0  0  0            999 V2000
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    2.8024   -2.4576    2.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -6.3642   -0.8467    5.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494    0.4622    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -1.2654    4.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.6587    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -2.4694    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.0296    3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -1.7266    3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.1761    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.5446    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -2.3295    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.9345   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.9722    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.3572    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.6752   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 21 18  1  0
  9  8  1  0
 18 17  1  0
  9 45  1  1
 25 24  1  1
 12 13  1  1
 25 17  1  0
 17 58  1  1
  9 30  1  0
 18 19  1  6
 12 11  1  0
 18 20  1  0
 23 21  1  0
 21 22  1  0
 30 12  1  0
 25 26  1  0
 27 26  1  6
 25 27  1  0
 14 53  1  6
 17 16  1  0
 30 31  1  6
  8 32  1  0
 16 15  1  0
 15 14  1  0
 27 14  1  0
 32  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 11 10  1  0
 32 33  1  0
 10  9  1  0
  8 44  1  6
 23 24  1  0
  5  4  1  0
 27 28  1  0
  4  2  2  3
 14 12  1  0
  2  1  1  0
 30 29  1  0
  2  3  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
 23 67  1  0
 23 68  1  0
 21 65  1  1
 24 69  1  0
 24 70  1  0
 16 56  1  0
 16 57  1  0
 15 54  1  0
 15 55  1  0
 29 75  1  0
 29 76  1  0
 28 73  1  0
 28 74  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 66  1  0
 26 71  1  0
 26 72  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  1
  5 41  1  6
  7 42  1  0
  7 43  1  0
 33 81  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END


  Mrv1652306212102433D          

 81 86  0  0  0  0            999 V2000
    8.7163   -1.9756    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -2.3188    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -2.8445   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -2.1517    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -2.4700    1.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1031   -3.0676    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -2.4576    2.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6644   -1.6641    1.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6462   -0.5084    1.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5711    0.3036   -0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1202    0.7924   -0.3943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5574    0.4977    0.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2441    1.7092    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    0.2634    0.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8923    1.5328    0.5588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3804    1.2147    0.4407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9432    0.8302    1.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4830    0.5256    1.8454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2803    1.7440    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -0.6762    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8984    0.2863    3.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2773   -0.0655    3.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -0.7754    4.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5682   -0.4567    3.9590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1330   -0.2772    2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7158   -1.5252    1.7791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6468   -0.4918    2.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6567   -0.8472    3.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1940   -1.1313    2.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1496   -0.8394    1.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2761   -2.0753    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.2186    0.8108 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758   -0.8614   -0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590   -1.1981    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -2.8607    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406   -1.6056    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -2.9912   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1519   -3.8044   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -2.1401   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -1.7584    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -3.2029    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -3.2452    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -1.8148    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -2.3399    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    0.1667    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.1521   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.3015   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    0.2439   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.8516   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.8332    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.6505    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    1.6431    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.3942    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    2.2923    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.9694   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319    0.4221   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    2.1082    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    1.7241    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    2.6576    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032    1.9160    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3598    1.5993    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222   -1.6117    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -0.5254   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512   -0.8245    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827    1.2290    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3838   -0.9781    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -1.7651    3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   -0.8467    5.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494    0.4622    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -1.2654    4.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.6587    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -2.4694    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.0296    3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -1.7266    3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.1761    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.5446    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -2.3295    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.9345   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.9722    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.3572    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.6752   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 21 18  1  0  0  0  0
  9  8  1  0  0  0  0
 18 17  1  0  0  0  0
  9 45  1  1  0  0  0
 25 24  1  1  0  0  0
 12 13  1  1  0  0  0
 25 17  1  0  0  0  0
 17 58  1  1  0  0  0
  9 30  1  0  0  0  0
 18 19  1  6  0  0  0
 12 11  1  0  0  0  0
 18 20  1  0  0  0  0
 23 21  1  0  0  0  0
 21 22  1  0  0  0  0
 30 12  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 25 27  1  0  0  0  0
 14 53  1  6  0  0  0
 17 16  1  0  0  0  0
 30 31  1  6  0  0  0
  8 32  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 27 14  1  0  0  0  0
 32  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
 11 10  1  0  0  0  0
 32 33  1  0  0  0  0
 10  9  1  0  0  0  0
  8 44  1  6  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 27 28  1  0  0  0  0
  4  2  2  3  0  0  0
 14 12  1  0  0  0  0
  2  1  1  0  0  0  0
 30 29  1  0  0  0  0
  2  3  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 21 65  1  1  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 22 66  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  1  0  0  0
  5 41  1  6  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 33 81  1  0  0  0  0
  4 40  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(OC([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18(2)15-21-25(32)19(16-33-21)20-9-11-28(6)23-8-7-22-26(3,4)24(31)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-25,31-32H,7-14,16-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
XCEVATPMSVPKCQ-XFQKVXLTSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.05713289550795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.086483118000001

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.810870391034292

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349420257446439

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
133.153

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
    8.7163   -1.9756    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -2.3188    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -2.8445   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -2.1517    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -2.4700    1.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1031   -3.0676    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -2.4576    2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -1.6641    1.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6462   -0.5084    1.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5711    0.3036   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    0.7924   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.4977    0.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2441    1.7092    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    0.2634    0.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8923    1.5328    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    1.2147    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.8302    1.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4830    0.5256    1.8454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2803    1.7440    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -0.6762    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8984    0.2863    3.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2773   -0.0655    3.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -0.7754    4.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -0.4567    3.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -0.2772    2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7158   -1.5252    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.4918    2.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6567   -0.8472    3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.1313    2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.8394    1.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2761   -2.0753    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.2186    0.8108 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758   -0.8614   -0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590   -1.1981    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -2.8607    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406   -1.6056    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -2.9912   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1519   -3.8044   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -2.1401   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -1.7584    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -3.2029    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -3.2452    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -1.8148    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -2.3399    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    0.1667    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.1521   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.3015   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    0.2439   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.8516   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.8332    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.6505    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    1.6431    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.3942    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    2.2923    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.9694   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319    0.4221   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    2.1082    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    1.7241    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    2.6576    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032    1.9160    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3598    1.5993    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222   -1.6117    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -0.5254   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512   -0.8245    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827    1.2290    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3838   -0.9781    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -1.7651    3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   -0.8467    5.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494    0.4622    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -1.2654    4.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.6587    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -2.4694    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.0296    3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -1.7266    3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.1761    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.5446    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -2.3295    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.9345   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.9722    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.3572    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.6752   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 21 18  1  0
  9  8  1  0
 18 17  1  0
  9 45  1  1
 25 24  1  1
 12 13  1  1
 25 17  1  0
 17 58  1  1
  9 30  1  0
 18 19  1  6
 12 11  1  0
 18 20  1  0
 23 21  1  0
 21 22  1  0
 30 12  1  0
 25 26  1  0
 27 26  1  6
 25 27  1  0
 14 53  1  6
 17 16  1  0
 30 31  1  6
  8 32  1  0
 16 15  1  0
 15 14  1  0
 27 14  1  0
 32  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 11 10  1  0
 32 33  1  0
 10  9  1  0
  8 44  1  6
 23 24  1  0
  5  4  1  0
 27 28  1  0
  4  2  2  3
 14 12  1  0
  2  1  1  0
 30 29  1  0
  2  3  1  0
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
 23 67  1  0
 23 68  1  0
 21 65  1  1
 24 69  1  0
 24 70  1  0
 16 56  1  0
 16 57  1  0
 15 54  1  0
 15 55  1  0
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 29 76  1  0
 28 73  1  0
 28 74  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 66  1  0
 26 71  1  0
 26 72  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  1
  5 41  1  6
  7 42  1  0
  7 43  1  0
 33 81  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       8.716  -1.976   1.894  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.435  -2.319   1.180  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.626  -2.845  -0.216  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.244  -2.152   1.789  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.878  -2.470   1.250  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.103  -3.068   2.304  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.802  -2.458   2.305  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.664  -1.664   1.012  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.646  -0.508   1.080  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.571   0.304  -0.239  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.120   0.792  -0.394  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.557   0.498   0.958  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.244   1.709   1.891  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.089   0.263   0.871  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.892   1.533   0.559  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.380   1.215   0.441  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.943   0.830   1.816  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.483   0.526   1.845  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.280   1.744   1.320  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.865  -0.676   0.955  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.898   0.286   3.331  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.277  -0.066   3.444  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.056  -0.775   4.039  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.568  -0.457   3.959  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.133  -0.277   2.512  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.716  -1.525   1.779  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.647  -0.492   2.105  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.657  -0.847   3.222  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.194  -1.131   2.835  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.150  -0.839   1.372  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.276  -2.075   0.524  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.109  -1.219   0.811  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.376  -0.861  -0.538  0.00  0.00           O+0
HETATM   34  H   UNK     0       9.259  -1.198   1.346  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.357  -2.861   1.969  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.541  -1.606   2.910  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.689  -2.991  -0.757  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.152  -3.804  -0.189  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.225  -2.140  -0.804  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.233  -1.758   2.805  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.928  -3.203   0.438  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.050  -3.245   2.399  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.746  -1.815   3.191  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.402  -2.340   0.188  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.012   0.167   1.864  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.264   1.152  -0.200  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.840  -0.302  -1.112  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.364   0.244  -1.211  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.087   1.852  -0.672  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.822   1.833   2.095  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.565   2.651   1.429  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.751   1.643   2.856  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.253  -0.394   0.005  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.760   2.292   1.337  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.543   1.969  -0.384  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.532   0.422  -0.299  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.888   2.108   0.062  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.799   1.724   2.445  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.006   2.658   1.859  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.103   1.916   0.253  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.360   1.599   1.441  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.422  -1.612   1.305  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.551  -0.525  -0.083  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.951  -0.825   0.932  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.783   1.229   3.882  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.384  -0.978   3.127  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.255  -1.765   3.610  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.364  -0.847   5.090  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.349   0.462   4.517  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.024  -1.265   4.457  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.021  -1.659   0.746  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.703  -2.469   2.316  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.670  -0.030   3.953  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.011  -1.727   3.773  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.034  -2.176   3.080  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.451  -0.545   3.502  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.332  -2.329   0.640  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.091  -1.935  -0.545  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.273  -2.972   0.830  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.337  -0.357   1.452  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.330  -0.675  -0.595  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5   32    6    4   41                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   42   43                                             
CONECT    8    9   32    7   44                                             
CONECT    9    8   45   30   10                                             
CONECT   10   11    9   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   13   11   30   14                                             
CONECT   13   12   50   51   52                                             
CONECT   14   53   15   27   12                                             
CONECT   15   16   14   54   55                                             
CONECT   16   17   15   56   57                                             
CONECT   17   18   25   58   16                                             
CONECT   18   21   17   19   20                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   62   63   64                                             
CONECT   21   18   23   22   65                                             
CONECT   22   21   66                                                       
CONECT   23   21   24   67   68                                             
CONECT   24   25   23   69   70                                             
CONECT   25   24   17   26   27                                             
CONECT   26   25   27   71   72                                             
CONECT   27   26   25   14   28                                             
CONECT   28   29   27   73   74                                             
CONECT   29   28   30   75   76                                             
CONECT   30    9   12   31   29                                             
CONECT   31   30   77   78   79                                             
CONECT   32    8    5   33   80                                             
CONECT   33   32   81                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

RDKit          3D

81 86  0  0  0  0  0  0  0  0999 V2000
    8.7163   -1.9756    1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -2.3188    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -2.8445   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2436   -2.1517    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -2.4700    1.2499 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1031   -3.0676    2.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -2.4576    2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644   -1.6641    1.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6462   -0.5084    1.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5711    0.3036   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    0.7924   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.4977    0.9583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2441    1.7092    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    0.2634    0.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8923    1.5328    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3804    1.2147    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    0.8302    1.8164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4830    0.5256    1.8454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2803    1.7440    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8654   -0.6762    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8984    0.2863    3.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2773   -0.0655    3.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559   -0.7754    4.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -0.4567    3.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -0.2772    2.5119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7158   -1.5252    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -0.4918    2.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6567   -0.8472    3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.1313    2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.8394    1.3724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2761   -2.0753    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -1.2186    0.8108 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758   -0.8614   -0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2590   -1.1981    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -2.8607    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406   -1.6056    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -2.9912   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1519   -3.8044   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -2.1401   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -1.7584    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -3.2029    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -3.2452    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -1.8148    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018   -2.3399    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116    0.1667    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    1.1521   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.3015   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    0.2439   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    1.8516   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.8332    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.6505    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    1.6431    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.3942    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    2.2923    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433    1.9694   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319    0.4221   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877    2.1082    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    1.7241    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    2.6576    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032    1.9160    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3598    1.5993    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222   -1.6117    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -0.5254   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512   -0.8245    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827    1.2290    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3838   -0.9781    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -1.7651    3.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   -0.8467    5.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3494    0.4622    4.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -1.2654    4.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.6587    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -2.4694    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.0296    3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -1.7266    3.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -2.1761    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.5446    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -2.3295    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.9345   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.9722    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -0.3572    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.6752   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
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  9  8  1  0
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 31 79  1  0
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  7 42  1  0
  7 43  1  0
 33 81  1  0
  4 40  1  0
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  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(2R,3S,4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

Traditional Name

(2R,3S,4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(OC([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-18(2)15-21-25(32)19(16-33-21)20-9-11-28(6)23-8-7-22-26(3,4)24(31)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-25,31-32H,7-14,16-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1

InChI Key

XCEVATPMSVPKCQ-XFQKVXLTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aglaia perviridis	JEOL database	Pan, L., et al, J. Nat. Prod. 76, 394 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Cycloartanol-skeleton
Limonoid skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
22-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.36	ALOGPS
logP	5.09	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.15 m³·mol⁻¹	ChemAxon
Polarizability	56.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

29414250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71658235

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zellweger C, Berger N, Wieler J, Cioni D, Neri E, Boss A, Frauenfelder T, Marcon M: Breast Computed Tomography: Diagnostic Performance of the Maximum Intensity Projection Reformations as a Stand-Alone Method for the Detection and Characterization of Breast Findings. Invest Radiol. 2021 Oct 4. pii: 00004424-900000000-98663. doi: 10.1097/RLI.0000000000000829. [PubMed:34610622 ]
Yoshida G, Ushirozako H, Imagama S, Kobayashi K, Ando K, Ando M, Kawabata S, Yamada K, Kanchiku T, Fujiwara Y, Taniguchi S, Iwasaki H, Shigematsu H, Takatani T, Tadokoro N, Takahashi M, Wada K, Yamamoto N, Funaba M, Yasuda A, Hashimoto J, Morito S, Tani T, Matsuyama Y: Transcranial Motor-evoked Potential Alert after Supine-to-Prone Position Change during Thoracic Ossification in Posterior Longitudinal Ligament Surgery: A Prospective Multicenter Study of the Monitoring Committee of the Japanese Society for Spine Surgery and Related Research. Spine (Phila Pa 1976). 2021 Oct 4. pii: 00007632-900000000-93541. doi: 10.1097/BRS.0000000000004246. [PubMed:34610608 ]
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Showing NP-Card for perviridisinol B (NP0043278)

MOL for NP0043278 (perviridisinol B)

3D MOL for NP0043278 (perviridisinol B)

3D SDF for NP0043278 (perviridisinol B)

3D-SDF for NP0043278 (perviridisinol B)

PDB for NP0043278 (perviridisinol B)

3D PDB for NP0043278 (perviridisinol B)

SMILES for NP0043278 (perviridisinol B)

INCHI for NP0043278 (perviridisinol B)

Structure for NP0043278 (perviridisinol B)

3D Structure for NP0043278 (perviridisinol B)