NP-MRD: Showing NP-Card for klymollin M (NP0043640)

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Record Information

Version

1.0

Created at

2021-06-21 00:59:22 UTC

Updated at

2021-06-30 00:19:26 UTC

NP-MRD ID

NP0043640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin M

Provided By

JEOL Database JEOL Logo

Description

Klymollin M belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. klymollin M is found in Klyxum molle. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on Klymollin M (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

 85 88  0  0  0  0            999 V2000
   -3.9498    4.2208    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    2.8866    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431    1.9822    1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3279    1.2655    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.0032    2.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9958   -0.9242    3.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0636   -2.0250    3.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    1.3282   -0.5881   -5.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    0.0314   -5.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -3.0519   -5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -5.2214   -6.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -5.5296   -5.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -3.6543   -5.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -1.4767   -4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.2071   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.9854   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.2066    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.7686   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.4521    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2485    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.0243    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    4.5747    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    4.4818    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    6.2210    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    4.8841    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    5.4530   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    5.8383   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    4.1498   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.7791    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  2  1  0
 11 55  1  1
 12 13  1  0
 10 54  1  1
 11 10  1  0
  6  7  1  0
 38 30  1  0
  2  1  2  3
 30 32  1  1
 13 14  1  0
 32 33  1  0
  3  5  1  0
 33 35  1  0
 14 17  1  0
 12 56  1  6
 17 28  1  0
 33 34  2  0
  3  2  1  0
  7  8  1  0
 30 29  1  0
  7  9  1  0
  5  6  1  0
 14 15  1  0
 29 28  1  0
 35 36  1  0
  6 10  1  0
 36 37  1  0
  3  4  1  0
 18 19  1  0
 10 38  1  0
 19 21  1  0
 38 85  1  1
 19 20  2  0
 38 39  1  0
 21 22  1  0
 30 31  1  0
 22 23  2  0
 39 12  1  0
 23 24  1  0
 14 16  1  6
 24 25  2  0
 12 11  1  0
 25 26  1  0
 17 18  1  0
 26 27  2  0
 27 22  1  0
  3 42  1  1
  5 44  1  0
  5 45  1  0
  6 46  1  6
 13 57  1  0
 13 58  1  0
 17 63  1  1
 29 73  1  0
 29 74  1  0
 28 71  1  0
 28 72  1  0
  4 43  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 16 62  1  0
  7 47  1  6
  1 40  1  0
  1 41  1  0
 35 78  1  0
 35 79  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
  9 53  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 36 80  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
 37 84  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
M  END


  Mrv1652306212102593D          

 85 88  0  0  0  0            999 V2000
   -3.9498    4.2208    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    2.8866    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431    1.9822    1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3279    1.2655    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.0032    2.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3257    0.1525    2.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9958   -0.9242    3.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0636   -2.0250    3.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.3612    4.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    1.0651    2.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4387    2.2398    1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1642    1.6779   -0.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3446    2.6493   -1.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6572    2.0489   -2.3788 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0497    3.1953   -3.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896    1.5638   -3.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.8596   -2.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0374    0.5942   -3.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.6644   -3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.5455   -2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.7685   -4.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7817   -2.0964   -5.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -3.1667   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -4.3965   -5.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -4.5702   -5.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -3.5159   -5.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -2.2850   -4.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.1507   -1.0117 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3427    0.2639    0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4633    0.7341    1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9414    0.0624    2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090    2.1775    1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    2.8324    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.3219    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    4.3080    2.0403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5512    5.1864    1.5705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7350    5.1508    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.2996    1.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4440    0.4627   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    4.6918    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    4.8821    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8165    2.5563    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    1.9244   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    1.5649    3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.3439    2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -0.3970    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.4216    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -2.4481    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -2.8420    4.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -1.6544    3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.4088    4.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    0.0662    5.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.1573    5.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.4502    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    3.0232    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    1.4245   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    3.4537   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    3.1349   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    3.5971   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    4.0186   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    2.8708   -4.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    2.3155   -3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.0483   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.5881   -5.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    0.0314   -5.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -3.0519   -5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -5.2214   -6.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -5.5296   -5.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -3.6543   -5.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -1.4767   -4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.2071   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.9854   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.2066    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.7686   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.4521    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2485    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.0243    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    4.5747    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    4.4818    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    6.2210    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    4.8841    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    5.4530   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    5.8383   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    4.1498   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.7791    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  2  1  0  0  0  0
 11 55  1  1  0  0  0
 12 13  1  0  0  0  0
 10 54  1  1  0  0  0
 11 10  1  0  0  0  0
  6  7  1  0  0  0  0
 38 30  1  0  0  0  0
  2  1  2  3  0  0  0
 30 32  1  1  0  0  0
 13 14  1  0  0  0  0
 32 33  1  0  0  0  0
  3  5  1  0  0  0  0
 33 35  1  0  0  0  0
 14 17  1  0  0  0  0
 12 56  1  6  0  0  0
 17 28  1  0  0  0  0
 33 34  2  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
 30 29  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 29 28  1  0  0  0  0
 35 36  1  0  0  0  0
  6 10  1  0  0  0  0
 36 37  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  0  0  0  0
 10 38  1  0  0  0  0
 19 21  1  0  0  0  0
 38 85  1  1  0  0  0
 19 20  2  0  0  0  0
 38 39  1  0  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
 22 23  2  0  0  0  0
 39 12  1  0  0  0  0
 23 24  1  0  0  0  0
 14 16  1  6  0  0  0
 24 25  2  0  0  0  0
 12 11  1  0  0  0  0
 25 26  1  0  0  0  0
 17 18  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  3 42  1  1  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  6  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 17 63  1  1  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
  4 43  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 16 62  1  0  0  0  0
  7 47  1  6  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@]([H])(C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@](O[H])(C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O7/c1-7-11-26(34)39-32(6)15-14-25(38-27(35)16-21-12-9-8-10-13-21)31(5,36)18-24-28-20(4)23(33)17-22(19(2)3)29(28)30(32)37-24/h8-10,12-13,19,22-25,28-30,33,36H,4,7,11,14-18H2,1-3,5-6H3/t22-,23+,24-,25+,28-,29-,30-,31+,32-/m1/s1

> <INCHI_KEY>
UXUNWUQJDAMGSF-UQGNJVPNSA-N

> <FORMULA>
C32H46O7

> <MOLECULAR_WEIGHT>
542.713

> <EXACT_MASS>
542.324353821

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.74394841443948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,13-dihydroxy-9,13-dimethyl-3-methylidene-12-[(2-phenylacetyl)oxy]-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.530008066333331

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.69670685140784

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86263829493901

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968774051242895

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
147.5998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,13-dihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-12-[(2-phenylacetyl)oxy]-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -3.9498    4.2208    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    2.8866    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431    1.9822    1.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3279    1.2655    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.0032    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3257    0.1525    2.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9958   -0.9242    3.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0636   -2.0250    3.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.3612    4.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    1.0651    2.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4387    2.2398    1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3427    0.2639    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.7341    1.4585 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5090    2.1775    1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    2.8324    1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    2.3219    1.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    4.3080    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    5.1864    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    5.1508    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.2996    1.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4440    0.4627   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    4.6918    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    4.8821    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8165    2.5563    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    1.9244   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    1.5649    3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.3439    2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -0.3970    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -1.4216    3.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -2.4481    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -2.8420    4.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -1.6544    3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171    0.4088    4.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    0.0662    5.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.1573    5.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.4502    3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    3.0232    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    1.4245   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    3.4537   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    3.1349   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    3.5971   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    4.0186   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    2.8708   -4.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    2.3155   -3.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -0.0483   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.5881   -5.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    0.0314   -5.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -3.0519   -5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -5.2214   -6.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -5.5296   -5.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -3.6543   -5.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627   -1.4767   -4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.2071   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.9854   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    0.2066    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.7686   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.4521    3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.2485    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.0243    2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    4.5747    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    4.4818    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    6.2210    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    4.8841    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174    5.4530   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    5.8383   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    4.1498   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.7791    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  2  1  0
 11 55  1  1
 12 13  1  0
 10 54  1  1
 11 10  1  0
  6  7  1  0
 38 30  1  0
  2  1  2  3
 30 32  1  1
 13 14  1  0
 32 33  1  0
  3  5  1  0
 33 35  1  0
 14 17  1  0
 12 56  1  6
 17 28  1  0
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  7  8  1  0
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 18 19  1  0
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 21 64  1  0
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 26 69  1  0
 27 70  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      -3.950   4.221   1.258  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.794   2.887   1.333  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.943   1.982   1.675  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.328   1.266   0.512  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.557   1.003   2.781  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.326   0.153   2.406  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.996  -0.924   3.492  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.064  -2.025   3.534  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.793  -0.361   4.902  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.101   1.065   2.083  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.439   2.240   1.144  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.164   1.678  -0.263  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.345   2.649  -1.127  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.657   2.049  -2.379  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.050   3.195  -3.133  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.690   1.564  -3.260  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.337   0.860  -2.099  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.037   0.594  -3.354  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.543  -0.664  -3.522  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.522  -1.546  -2.675  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.130  -0.769  -4.913  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.782  -2.096  -5.216  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.020  -3.167  -5.705  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.621  -4.396  -5.978  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.986  -4.570  -5.759  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.751  -3.516  -5.263  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.152  -2.285  -4.990  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.400   1.151  -1.012  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.343   0.264   0.256  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.463   0.734   1.458  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.941   0.062   2.767  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.509   2.178   1.628  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.677   2.832   1.871  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.782   2.322   1.957  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.395   4.308   2.040  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.551   5.186   1.571  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.735   5.151   0.060  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.036   0.300   1.268  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.444   0.463  -0.090  0.00  0.00           O+0
HETATM   40  H   UNK     0      -4.916   4.692   1.420  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.117   4.882   1.036  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.816   2.556   2.007  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.523   1.924  -0.175  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.365   1.565   3.703  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.412   0.344   2.968  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.576  -0.397   1.487  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.060  -1.422   3.214  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.228  -2.448   2.538  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.745  -2.842   4.191  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.021  -1.654   3.914  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.017   0.409   4.925  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.715   0.066   5.308  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.477  -1.157   5.586  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.692   1.450   3.022  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.700   3.023   1.357  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.087   1.425  -0.794  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.026   3.454  -1.436  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.576   3.135  -0.518  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.896   3.597  -2.567  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.648   4.019  -3.330  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.406   2.871  -4.117  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.243   2.316  -3.529  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.236  -0.048  -1.888  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.328  -0.588  -5.640  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.870   0.031  -5.036  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.951  -3.052  -5.870  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.022  -5.221  -6.353  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.452  -5.530  -5.966  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.814  -3.654  -5.083  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.763  -1.477  -4.594  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.404   2.207  -0.738  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.393   0.985  -1.452  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.380   0.207   0.615  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.086  -0.769  -0.012  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.394   0.452   3.632  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.001   0.249   2.964  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.808  -1.024   2.730  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.488   4.575   1.485  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.201   4.482   3.104  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.352   6.221   1.874  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.486   4.884   2.057  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.817   5.453  -0.455  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.533   5.838  -0.239  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.010   4.150  -0.286  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.087  -0.779   1.446  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2   11    1    3                                                  
CONECT    3    5    2    4   42                                             
CONECT    4    3   43                                                       
CONECT    5    3    6   44   45                                             
CONECT    6    7    5   10   46                                             
CONECT    7    6    8    9   47                                             
CONECT    8    7   48   49   50                                             
CONECT    9    7   51   52   53                                             
CONECT   10   54   11    6   38                                             
CONECT   11    2   55   10   12                                             
CONECT   12   13   56   39   11                                             
CONECT   13   12   14   57   58                                             
CONECT   14   13   17   15   16                                             
CONECT   15   14   59   60   61                                             
CONECT   16   14   62                                                       
CONECT   17   14   28   18   63                                             
CONECT   18   19   17                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   64   65                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   25   67                                                  
CONECT   25   24   26   68                                                  
CONECT   26   25   27   69                                                  
CONECT   27   26   22   70                                                  
CONECT   28   17   29   71   72                                             
CONECT   29   30   28   73   74                                             
CONECT   30   38   32   29   31                                             
CONECT   31   30   75   76   77                                             
CONECT   32   30   33                                                       
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36   78   79                                             
CONECT   36   35   37   80   81                                             
CONECT   37   36   82   83   84                                             
CONECT   38   30   10   85   39                                             
CONECT   39   38   12                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₇

Average Mass

542.7130 Da

Monoisotopic Mass

542.32435 Da

IUPAC Name

(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,13-dihydroxy-9,13-dimethyl-3-methylidene-12-[(2-phenylacetyl)oxy]-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

Traditional Name

(1R,2R,4S,6R,7R,8R,9R,12S,13S)-4,13-dihydroxy-6-isopropyl-9,13-dimethyl-3-methylidene-12-[(2-phenylacetyl)oxy]-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl butanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[H])[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@]([H])(C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@](O[H])(C([H])([H])[H])C3([H])[H]

InChI Identifier

InChI=1S/C32H46O7/c1-7-11-26(34)39-32(6)15-14-25(38-27(35)16-21-12-9-8-10-13-21)31(5,36)18-24-28-20(4)23(33)17-22(19(2)3)29(28)30(32)37-24/h8-10,12-13,19,22-25,28-30,33,36H,4,7,11,14-18H2,1-3,5-6H3/t22-,23+,24-,25+,28-,29-,30-,31+,32-/m1/s1

InChI Key

UXUNWUQJDAMGSF-UQGNJVPNSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Klyxum molle	JEOL database	Lin, M. -C., et al, J. Nat. Prod. 76, 1661 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Cladiellane diterpenoid
Eunicellane-type diterpenoid
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
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	4.05	ALOGPS
logP	4.53	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.6 m³·mol⁻¹	ChemAxon
Polarizability	60.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

30771250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73347722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Lin, M. -C., et al. (2013). Lin, M. -C., et al, J. Nat. Prod. 76, 1661 (2013). J. Nat. Prod..

Showing NP-Card for klymollin M (NP0043640)

MOL for NP0043640 (klymollin M)

3D MOL for NP0043640 (klymollin M)

3D SDF for NP0043640 (klymollin M)

3D-SDF for NP0043640 (klymollin M)

PDB for NP0043640 (klymollin M)

3D PDB for NP0043640 (klymollin M)

SMILES for NP0043640 (klymollin M)

INCHI for NP0043640 (klymollin M)

Structure for NP0043640 (klymollin M)

3D Structure for NP0043640 (klymollin M)