NP-MRD: Showing NP-Card for klymollin K (NP0043638)

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Record Information

Version

1.0

Created at

2021-06-21 00:59:17 UTC

Updated at

2021-06-30 00:19:26 UTC

NP-MRD ID

NP0043638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin K

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2426310 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 K is found in Klyxum molle. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2426310 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

 77 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.7794   -2.8748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -3.2059    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.4319    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  6
 16 21  1  0
  5  4  1  0
 21 33  1  0
 21 59  1  1
 16 17  1  0
 22 60  1  1
 21 22  1  0
 23 24  1  0
 14  8  1  0
 33 35  1  0
  8 10  1  1
 17 18  1  0
 33 34  1  6
 28 27  1  0
 35 36  1  0
 18  5  1  0
 29 30  1  0
  5  6  1  0
  4  2  1  0
 28 33  1  0
  2  1  1  0
  8  7  1  0
 10 11  1  0
 27 23  1  0
 11 12  1  0
  7  6  1  0
 16 52  1  6
 23 22  1  0
 30 32  2  0
 28 29  1  0
  2  3  2  0
 22 14  1  0
 11 13  2  0
 14 51  1  6
 24 25  1  0
 14 15  1  0
 24 26  1  0
  8  9  1  0
 18 19  1  0
 15 16  1  0
 30 31  1  0
 28 71  1  1
 27 69  1  0
 27 70  1  0
 23 61  1  6
 17 53  1  0
 17 54  1  0
  5 40  1  6
  7 43  1  0
  7 44  1  0
  6 41  1  0
  6 42  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 20 58  1  0
 24 62  1  6
 35 76  1  0
 35 77  1  0
 34 75  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
M  END


  Mrv1652306212102593D          

 77 79  0  0  0  0            999 V2000
   -5.4619   -1.3738   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -1.2457   -3.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -1.6826   -3.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.5871   -2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.3743   -1.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5018    0.8929   -0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4715    2.0435   -0.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596    2.0601    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7188    3.5017    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    1.5675    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    2.1870    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.4830    3.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    3.1551    2.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    1.1844   -0.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5571   -0.0258   -0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -1.1055    0.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8779   -1.5146    0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9245   -1.6742   -0.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2308   -2.1922    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -2.7567   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.6200    1.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9883    0.7304    0.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4247    0.5454    0.4365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0422    1.8011   -0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4036    1.4830   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    3.0242    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -0.0268    1.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6532   -0.8707    2.6096 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6031   -1.8211    3.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -1.3441    4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -2.4332    4.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -0.1997    4.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6469    2.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9662   -2.4287    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -2.6657    2.9988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2427   -1.9514    4.5128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -0.3816   -4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -1.9676   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828   -1.8809   -4.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -0.1724   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    1.3127   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    0.6463    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    2.9590   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    2.1460   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    3.8479   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    4.2181    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    3.5705    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    1.4513    4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    0.4722    3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    2.0315    4.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    1.7332   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -1.9393   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -2.4690    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.8055    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.4533    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -2.4740   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -3.1044    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -2.4082   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -0.3609    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    1.4402    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.2171   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    2.0898   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    2.3297   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.6142   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    1.2768   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    3.2940    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.8913    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    2.8671    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.6254    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.7748    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.2166    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -2.7828    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046   -2.0428    5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -3.2556    5.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -2.8748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -3.2059    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.4319    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  6  0  0  0
 16 21  1  0  0  0  0
  5  4  1  0  0  0  0
 21 33  1  0  0  0  0
 21 59  1  1  0  0  0
 16 17  1  0  0  0  0
 22 60  1  1  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 14  8  1  0  0  0  0
 33 35  1  0  0  0  0
  8 10  1  1  0  0  0
 17 18  1  0  0  0  0
 33 34  1  6  0  0  0
 28 27  1  0  0  0  0
 35 36  1  0  0  0  0
 18  5  1  0  0  0  0
 29 30  1  0  0  0  0
  5  6  1  0  0  0  0
  4  2  1  0  0  0  0
 28 33  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10 11  1  0  0  0  0
 27 23  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
 16 52  1  6  0  0  0
 23 22  1  0  0  0  0
 30 32  2  0  0  0  0
 28 29  1  0  0  0  0
  2  3  2  0  0  0  0
 22 14  1  0  0  0  0
 11 13  2  0  0  0  0
 14 51  1  6  0  0  0
 24 25  1  0  0  0  0
 14 15  1  0  0  0  0
 24 26  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 30 31  1  0  0  0  0
 28 71  1  1  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 23 61  1  6  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
  5 40  1  6  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 20 58  1  0  0  0  0
 24 62  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 34 75  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043638

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H41ClO9/c1-13(2)17-10-20(34-15(4)29)26(32,12-27)22-18-11-24(6,31)19(33-14(3)28)8-9-25(7,36-16(5)30)23(35-18)21(17)22/h13,17-23,31-32H,8-12H2,1-7H3/t17-,18-,19+,20+,21-,22-,23-,24+,25-,26+/m1/s1

> <INCHI_KEY>
MYALRPVEAYVMAK-VIGGNCANSA-N

> <FORMULA>
C26H41ClO9

> <MOLECULAR_WEIGHT>
533.06

> <EXACT_MASS>
532.2439106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.4454789088618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.4513200773333328

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97880471629595

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.77561086738147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.258765399515992

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
129.12499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
   -5.4619   -1.3738   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -1.2457   -3.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -1.6826   -3.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.5871   -2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.3743   -1.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5018    0.8929   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.0435   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    2.0601    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7188    3.5017    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    1.5675    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    2.1870    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.4830    3.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    3.1551    2.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    1.1844   -0.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5571   -0.0258   -0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -1.1055    0.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8779   -1.5146    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.6742   -0.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2308   -2.1922    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -2.7567   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.6200    1.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9883    0.7304    0.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4247    0.5454    0.4365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0422    1.8011   -0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4036    1.4830   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    3.0242    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -0.0268    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.8707    2.6096 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6031   -1.8211    3.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -1.3441    4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -2.4332    4.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -0.1997    4.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6469    2.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9662   -2.4287    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -2.6657    2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -1.9514    4.5128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -0.3816   -4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -1.9676   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2828   -1.8809   -4.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -0.1724   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    1.3127   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    0.6463    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    2.9590   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    2.1460   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    3.8479   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    4.2181    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    3.5705    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    1.4513    4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    0.4722    3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    2.0315    4.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    1.7332   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -1.9393   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -2.4690    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.8055    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.4533    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -2.4740   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -3.1044    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -2.4082   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -0.3609    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    1.4402    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.2171   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    2.0898   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    2.3297   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.6142   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    1.2768   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    3.2940    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.8913    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    2.8671    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.6254    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.7748    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.2166    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -2.7828    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046   -2.0428    5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -3.2556    5.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -2.8748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -3.2059    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.4319    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  6
 16 21  1  0
  5  4  1  0
 21 33  1  0
 21 59  1  1
 16 17  1  0
 22 60  1  1
 21 22  1  0
 23 24  1  0
 14  8  1  0
 33 35  1  0
  8 10  1  1
 17 18  1  0
 33 34  1  6
 28 27  1  0
 35 36  1  0
 18  5  1  0
 29 30  1  0
  5  6  1  0
  4  2  1  0
 28 33  1  0
  2  1  1  0
  8  7  1  0
 10 11  1  0
 27 23  1  0
 11 12  1  0
  7  6  1  0
 16 52  1  6
 23 22  1  0
 30 32  2  0
 28 29  1  0
  2  3  2  0
 22 14  1  0
 11 13  2  0
 14 51  1  6
 24 25  1  0
 14 15  1  0
 24 26  1  0
  8  9  1  0
 18 19  1  0
 15 16  1  0
 30 31  1  0
 28 71  1  1
 27 69  1  0
 27 70  1  0
 23 61  1  6
 17 53  1  0
 17 54  1  0
  5 40  1  6
  7 43  1  0
  7 44  1  0
  6 41  1  0
  6 42  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 20 58  1  0
 24 62  1  6
 35 76  1  0
 35 77  1  0
 34 75  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 31 72  1  0
 31 73  1  0
 31 74  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      -5.462  -1.374  -3.962  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.169  -1.246  -3.217  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.095  -1.683  -3.608  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.367  -0.587  -2.044  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.192  -0.374  -1.200  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.502   0.893  -0.368  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.471   2.043  -0.466  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.260   2.060   0.520  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.719   3.502   0.664  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.627   1.567   1.837  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.574   2.187   2.591  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.705   1.483   3.907  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.240   3.155   2.260  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.066   1.184  -0.027  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.557  -0.026  -0.599  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.468  -1.105   0.330  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.878  -1.515   0.781  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.925  -1.674  -0.348  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.231  -2.192   0.286  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.461  -2.757  -1.176  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.412  -0.620   1.496  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.988   0.730   1.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.425   0.545   0.437  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.042   1.801  -0.255  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.404   1.483  -0.889  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.179   3.024   0.655  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.360  -0.027   1.532  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.653  -0.871   2.610  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.603  -1.821   3.145  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.434  -1.344   4.115  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.348  -2.433   4.585  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.442  -0.200   4.542  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.460  -1.647   2.009  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.966  -2.429   0.906  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.847  -2.666   2.999  0.00  0.00           C+0
HETATM   36 Cl   UNK     0       0.243  -1.951   4.513  0.00  0.00          Cl+0
HETATM   37  H   UNK     0      -5.871  -0.382  -4.168  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.168  -1.968  -3.377  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.283  -1.881  -4.914  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.367  -0.172  -1.889  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.449   1.313  -0.737  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.706   0.646   0.676  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.051   2.959  -0.283  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.115   2.146  -1.499  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.242   3.848  -0.260  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.512   4.218   0.898  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.002   3.571   1.484  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.735   1.451   4.410  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.089   0.472   3.749  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.406   2.031   4.544  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.379   1.733  -0.860  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.023  -1.939  -0.220  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.780  -2.469   1.314  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.264  -0.806   1.517  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.686  -1.453   0.952  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.964  -2.474  -0.478  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.046  -3.104   0.867  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.271  -2.408  -2.073  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.231  -0.361   2.344  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.048   1.440   1.833  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.356  -0.217  -0.353  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.390   2.090  -1.086  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.754   2.330  -1.490  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.332   0.614  -1.552  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.168   1.277  -0.133  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.227   3.294   1.114  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.515   3.891   0.075  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.909   2.867   1.453  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.144  -0.625   1.049  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.898   0.775   2.050  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.288  -0.217   3.412  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.966  -2.783   3.754  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.005  -2.043   5.368  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.761  -3.256   5.001  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.779  -2.875   1.210  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.018  -3.206   2.531  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.581  -3.432   3.272  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   18    6   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8   14   10    7    9                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   48   49   50                                             
CONECT   13   11                                                            
CONECT   14    8   22   51   15                                             
CONECT   15   14   16                                                       
CONECT   16   21   17   52   15                                             
CONECT   17   16   18   53   54                                             
CONECT   18   20   17    5   19                                             
CONECT   19   18   55   56   57                                             
CONECT   20   18   58                                                       
CONECT   21   16   33   59   22                                             
CONECT   22   60   21   23   14                                             
CONECT   23   24   27   22   61                                             
CONECT   24   23   25   26   62                                             
CONECT   25   24   63   64   65                                             
CONECT   26   24   66   67   68                                             
CONECT   27   28   23   69   70                                             
CONECT   28   27   33   29   71                                             
CONECT   29   30   28                                                       
CONECT   30   29   32   31                                                  
CONECT   31   30   72   73   74                                             
CONECT   32   30                                                            
CONECT   33   21   35   34   28                                             
CONECT   34   33   75                                                       
CONECT   35   33   36   76   77                                             
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
   -5.4619   -1.3738   -3.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -1.2457   -3.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -1.6826   -3.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -0.5871   -2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915   -0.3743   -1.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5018    0.8929   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.0435   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    2.0601    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7188    3.5017    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    1.5675    1.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    2.1870    2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.4830    3.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    3.1551    2.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    1.1844   -0.0267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5571   -0.0258   -0.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -1.1055    0.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8779   -1.5146    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -1.6742   -0.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2308   -2.1922    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -2.7567   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.6200    1.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9883    0.7304    0.9997 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4247    0.5454    0.4365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0422    1.8011   -0.2551 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4036    1.4830   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1787    3.0242    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -0.0268    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.8707    2.6096 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6031   -1.8211    3.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -1.3441    4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -2.4332    4.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -0.1997    4.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -1.6469    2.0088 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9662   -2.4287    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -2.6657    2.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -1.9514    4.5128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -0.3816   -4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -1.9676   -3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4490    1.3127   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    0.6463    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    2.9590   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    2.1460   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    3.8479   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    4.2181    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    3.5705    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    1.4513    4.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    0.4722    3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    2.0315    4.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    1.7332   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -1.9393   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -2.4690    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.8055    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -1.4533    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9636   -2.4740   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -3.1044    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -2.4082   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -0.3609    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    1.4402    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.2171   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    2.0898   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    2.3297   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.6142   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    1.2768   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    3.2940    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.8913    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    2.8671    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.6254    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.7748    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.2166    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661   -2.7828    3.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046   -2.0428    5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -3.2556    5.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -2.8748    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -3.2059    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.4319    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  6
 16 21  1  0
  5  4  1  0
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 31 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₁ClO₉

Average Mass

533.0600 Da

Monoisotopic Mass

532.24391 Da

IUPAC Name

(1R,2S,3R,4S,6R,7R,8R,9R,12S,13S)-9,12-bis(acetyloxy)-3-(chloromethyl)-3,13-dihydroxy-9,13-dimethyl-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

Traditional Name

(1R,2S,3R,4S,6R,7R,8R,9R,12S,13S)-9,12-bis(acetyloxy)-3-(chloromethyl)-3,13-dihydroxy-6-isopropyl-9,13-dimethyl-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H41ClO9/c1-13(2)17-10-20(34-15(4)29)26(32,12-27)22-18-11-24(6,31)19(33-14(3)28)8-9-25(7,36-16(5)30)23(35-18)21(17)22/h13,17-23,31-32H,8-12H2,1-7H3/t17-,18-,19+,20+,21-,22-,23-,24+,25-,26+/m1/s1

InChI Key

MYALRPVEAYVMAK-VIGGNCANSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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

Eunicellane-type diterpenoid
Cladiellane diterpenoid
Tricarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Chlorohydrin
Halohydrin
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl chloride
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Alkyl halide
Hydrocarbon derivative
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	2.53	ALOGPS
logP	1.45	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129.12 m³·mol⁻¹	ChemAxon
Polarizability	55.45 Å³	ChemAxon
Number of Rings	3	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

30771249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73353795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
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 K (NP0043638)

MOL for NP0043638 (klymollin K)

3D MOL for NP0043638 (klymollin K)

3D SDF for NP0043638 (klymollin K)

3D-SDF for NP0043638 (klymollin K)

PDB for NP0043638 (klymollin K)

3D PDB for NP0043638 (klymollin K)

SMILES for NP0043638 (klymollin K)

INCHI for NP0043638 (klymollin K)

Structure for NP0043638 (klymollin K)

3D Structure for NP0043638 (klymollin K)