NP-MRD: Showing NP-Card for kadcoccilactone N (NP0037750)

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Record Information

Version

2.0

Created at

2021-06-20 20:36:09 UTC

Updated at

2021-06-30 00:10:08 UTC

NP-MRD ID

NP0037750

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadcoccilactone N

Provided By

JEOL Database JEOL Logo

Description

Kadcoccilactone N belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. kadcoccilactone N is found in Kadsura coccinea. kadcoccilactone N was first documented in 2008 (Gao, X.-M., et al.). Based on a literature review very few articles have been published on Kadcoccilactone N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122363D          

 75 81  0  0  0  0            999 V2000
   -6.0806    3.3992   -3.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    3.2812   -2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    4.0311   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    3.8660   -1.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6571    2.8408   -2.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6965    2.3044   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    2.5201   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    3.1756    0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7546    2.4119    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.4060   -0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -6.0806    3.3992   -3.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 36  1  0
  2  3  2  0
  3  4  1  0
 31 22  1  0
 12 13  2  0
 36 34  1  0
  2  1  1  0
 22 23  1  0
  8  9  1  0
 19 17  1  0
 27 28  2  0
 31 30  1  0
 23 24  1  6
 16 14  1  0
 19 57  1  1
 23 26  1  0
 22 62  1  6
 14  7  1  0
 23 25  1  0
 30 29  2  0
 34 35  1  6
 34 19  1  0
 17 18  1  6
 26 27  1  0
 14 15  1  0
 29 27  1  0
 37 75  1  6
 17 37  1  0
 33 32  1  0
 31 32  1  6
 19 20  1  0
 10 49  1  1
  6  7  2  0
  4 42  1  1
 16 52  1  0
 16 53  1  0
 14 50  1  1
 36 73  1  0
 36 74  1  0
 20 58  1  0
 20 59  1  0
 33 71  1  6
 21 60  1  0
 21 61  1  0
 30 70  1  0
 29 69  1  0
  8 45  1  1
  5 43  1  0
  5 44  1  0
  3 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 35 72  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 15 51  1  0
M  END


  Mrv1652306202122363D          

 75 81  0  0  0  0            999 V2000
   -6.0806    3.3992   -3.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    3.2812   -2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    4.0311   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    3.8660   -1.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6571    2.8408   -2.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6965    2.3044   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    2.5201   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    3.1756    0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7546    2.4119    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.4060   -0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0460    2.2062   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    2.2078   -1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    1.3457   -1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    2.1548    1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3657    3.2834    1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    1.7591    0.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4033    0.8667   -0.8358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8337    0.6154   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.4524   -0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3223   -1.5476    0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3774   -2.6659    0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2835   -3.5006   -0.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6847   -4.9397   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5256   -5.7199   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -5.7834    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -4.9404    1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -4.3271    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -4.5269    2.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -3.4141    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -2.7628   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -2.7487   -1.0523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4197   -2.7686   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.4900   -1.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -0.8808   -2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0504   -1.7969   -2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.4023   -2.8624 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5278    1.5671   -1.9138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2274    2.4665   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    4.2004   -4.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967    3.6232   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    4.7774   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    4.8357   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    1.9928   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    3.3099   -3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    4.1724    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    2.4564    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    2.8496    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.3557    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    4.1655   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    1.3373    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    3.0173    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    1.2703    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    2.6721    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    1.5612   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    0.1333   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.0171   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.1981   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.9883   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.0980    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -3.3125    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -2.2233    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.6479   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -5.2935   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -6.7435   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -5.7736   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -5.8380   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -5.3920    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -6.8067    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -3.2343    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.1434   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.7590   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.2880   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.3297   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    0.5518   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    2.3116   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 34 33  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 37  6  1  0  0  0  0
 20 21  1  0  0  0  0
  4 10  1  0  0  0  0
 33 31  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
 17 16  1  0  0  0  0
 12  2  1  0  0  0  0
 37 36  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 31 22  1  0  0  0  0
 12 13  2  0  0  0  0
 36 34  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 19 17  1  0  0  0  0
 27 28  2  0  0  0  0
 31 30  1  0  0  0  0
 23 24  1  6  0  0  0
 16 14  1  0  0  0  0
 19 57  1  1  0  0  0
 23 26  1  0  0  0  0
 22 62  1  6  0  0  0
 14  7  1  0  0  0  0
 23 25  1  0  0  0  0
 30 29  2  0  0  0  0
 34 35  1  6  0  0  0
 34 19  1  0  0  0  0
 17 18  1  6  0  0  0
 26 27  1  0  0  0  0
 14 15  1  0  0  0  0
 29 27  1  0  0  0  0
 37 75  1  6  0  0  0
 17 37  1  0  0  0  0
 33 32  1  0  0  0  0
 31 32  1  6  0  0  0
 19 20  1  0  0  0  0
 10 49  1  1  0  0  0
  6  7  2  0  0  0  0
  4 42  1  1  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 14 50  1  1  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 33 71  1  6  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 30 70  1  0  0  0  0
 29 69  1  0  0  0  0
  8 45  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  3 41  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 35 72  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 15 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037750

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C([H])([H])[C@@]3([H])C([H])=C(C(=O)O[C@@]3([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])[C@]3(O[H])[C@@]4([H])O[C@]44C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O7/c1-14-10-16-11-17-18-12-29(34)21(28(18,5)13-19(31)23(17)15(2)24(16)35-25(14)33)7-6-20-27(3,4)36-22(32)8-9-30(20)26(29)37-30/h8-10,15-16,18-21,24,26,31,34H,6-7,11-13H2,1-5H3/t15-,16+,18-,19+,20-,21-,24-,26+,28+,29+,30-/m0/s1

> <INCHI_KEY>
JRBADSMYLQHZCO-FNSBXKQRSA-N

> <FORMULA>
C30H38O7

> <MOLECULAR_WEIGHT>
510.627

> <EXACT_MASS>
510.261753564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41482450650497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.0^{2,14}.0^{5,11}.0^{11,13}.0^{17,26}.0^{19,24}]octacosa-9,17(26),20-triene-8,22-dione

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.9096675886666654

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.60997390083838

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.453998042171698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9844307656696643

> <JCHEM_POLAR_SURFACE_AREA>
105.59000000000002

> <JCHEM_REFRACTIVITY>
136.16150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.0^{2,14}.0^{5,11}.0^{11,13}.0^{17,26}.0^{19,24}]octacosa-9,17(26),20-triene-8,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -6.0806    3.3992   -3.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    3.2812   -2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    4.0311   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    3.8660   -1.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6571    2.8408   -2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.3044   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    2.5201   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    3.1756    0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7546    2.4119    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.4060   -0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0460    2.2062   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    2.2078   -1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    1.3457   -1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    2.1548    1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3657    3.2834    1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    1.7591    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.8667   -0.8358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8337    0.6154   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.4524   -0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3223   -1.5476    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -2.6659    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -3.5006   -0.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6847   -4.9397   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5256   -5.7199   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -5.7834    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -4.9404    1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -4.3271    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -4.5269    2.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -3.4141    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -2.7628   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -2.7487   -1.0523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4197   -2.7686   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.4900   -1.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -0.8808   -2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0504   -1.7969   -2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.4023   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    1.5671   -1.9138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2274    2.4665   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    4.2004   -4.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967    3.6232   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    4.7774   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    4.8357   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0846    3.3099   -3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    4.1724    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    2.4564    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    2.8496    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.3557    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    4.1655   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    1.3373    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1088    1.2703    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    2.6721    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8582   -0.0171   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.1981   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.9883   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.0980    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -3.3125    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -2.2233    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.6479   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -5.2935   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -6.7435   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -5.7736   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -5.8380   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -5.3920    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -6.8067    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -3.2343    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.1434   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.7590   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.2880   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.3297   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    0.5518   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    2.3116   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8 10  1  0
 34 33  1  0
  4  5  1  0
  5  6  1  0
 37  6  1  0
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  4 10  1  0
 33 31  1  0
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 31 22  1  0
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 22 23  1  0
  8  9  1  0
 19 17  1  0
 27 28  2  0
 31 30  1  0
 23 24  1  6
 16 14  1  0
 19 57  1  1
 23 26  1  0
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 14  7  1  0
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 26 27  1  0
 14 15  1  0
 29 27  1  0
 37 75  1  6
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 33 32  1  0
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  6  7  2  0
  4 42  1  1
 16 52  1  0
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 14 50  1  1
 36 73  1  0
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 20 58  1  0
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  8 45  1  1
  5 43  1  0
  5 44  1  0
  3 41  1  0
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  1 40  1  0
  9 46  1  0
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 18 54  1  0
 18 55  1  0
 18 56  1  0
 15 51  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.081   3.399  -3.675  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.919   3.281  -2.740  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.806   4.031  -2.839  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.669   3.866  -1.869  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.657   2.841  -2.399  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.697   2.304  -1.356  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.890   2.520  -0.033  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.163   3.176   0.517  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.755   2.412   1.713  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.264   3.406  -0.544  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.046   2.206  -0.747  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.007   2.208  -1.708  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.875   1.346  -1.750  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.158   2.155   1.001  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.366   3.283   1.847  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.511   1.759   0.409  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.403   0.867  -0.836  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.834   0.615  -1.359  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.612  -0.452  -0.599  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.322  -1.548   0.202  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.377  -2.666   0.685  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.284  -3.501  -0.445  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.685  -4.940  -0.001  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.526  -5.720  -1.030  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.595  -5.783   0.219  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.333  -4.940   1.294  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.471  -4.327   1.658  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.959  -4.527   2.768  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.173  -3.414   0.749  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.769  -2.763  -0.349  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.470  -2.749  -1.052  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.420  -2.769  -2.501  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.228  -1.490  -1.900  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.140  -0.881  -2.008  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.050  -1.797  -2.616  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.163   0.402  -2.862  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.528   1.567  -1.914  0.00  0.00           C+0
HETATM   38  H   UNK     0      -6.227   2.466  -4.229  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.934   4.200  -4.407  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.997   3.623  -3.119  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.703   4.777  -3.622  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.176   4.836  -1.722  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.193   1.993  -2.842  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.085   3.310  -3.210  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.865   4.172   0.872  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.094   2.456   2.585  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.711   2.850   2.020  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.923   1.356   1.475  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.953   4.165  -0.147  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.219   1.337   1.626  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.009   3.017   2.526  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.109   1.270   1.189  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.070   2.672   0.156  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.321   1.561  -1.624  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.454   0.133  -0.596  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.858  -0.017  -2.250  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.286  -0.198  -0.021  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.148  -1.988  -0.367  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.773  -1.098   1.095  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.978  -3.313   1.332  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.389  -2.223   1.333  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.468  -3.648  -1.230  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.518  -5.293  -1.192  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.708  -6.744  -0.681  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.016  -5.774  -1.998  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.205  -5.838  -0.689  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.214  -5.392   1.032  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.337  -6.807   0.519  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.193  -3.234   1.086  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.539  -2.143  -0.813  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.025  -0.759  -1.970  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.538  -2.288  -3.286  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.943   0.330  -3.633  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.768   0.552  -3.413  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.120   2.312  -2.463  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2   12    3    1                                                  
CONECT    3    2    4   41                                                  
CONECT    4    5   10    3   42                                             
CONECT    5    4    6   43   44                                             
CONECT    6    5   37    7                                                  
CONECT    7    8   14    6                                                  
CONECT    8    7   10    9   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8    4   11   49                                             
CONECT   11   10   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
CONECT   14   16    7   15   50                                             
CONECT   15   14   51                                                       
CONECT   16   17   14   52   53                                             
CONECT   17   16   19   18   37                                             
CONECT   18   17   54   55   56                                             
CONECT   19   17   57   34   20                                             
CONECT   20   21   19   58   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   21   31   23   62                                             
CONECT   23   22   24   26   25                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   66   67   68                                             
CONECT   26   23   27                                                       
CONECT   27   28   26   29                                                  
CONECT   28   27                                                            
CONECT   29   30   27   69                                                  
CONECT   30   31   29   70                                                  
CONECT   31   33   22   30   32                                             
CONECT   32   33   31                                                       
CONECT   33   34   31   32   71                                             
CONECT   34   33   36   35   19                                             
CONECT   35   34   72                                                       
CONECT   36   37   34   73   74                                             
CONECT   37    6   36   75   17                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   33                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
   -6.0806    3.3992   -3.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    3.2812   -2.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062    4.0311   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    3.8660   -1.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6571    2.8408   -2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.3044   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    2.5201   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1632    3.1756    0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7546    2.4119    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.4060   -0.5439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0460    2.2062   -0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    2.2078   -1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8752    1.3457   -1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    2.1548    1.0007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3657    3.2834    1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    1.7591    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.8667   -0.8358 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8337    0.6154   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.4524   -0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3223   -1.5476    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -2.6659    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -3.5006   -0.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6847   -4.9397   -0.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5256   -5.7199   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -5.7834    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -4.9404    1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -4.3271    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -4.5269    2.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -3.4141    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -2.7628   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -2.7487   -1.0523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4197   -2.7686   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.4900   -1.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401   -0.8808   -2.0082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0504   -1.7969   -2.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.4023   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278    1.5671   -1.9138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2274    2.4665   -4.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    4.2004   -4.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967    3.6232   -3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    4.7774   -3.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    4.8357   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    1.9928   -2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    3.3099   -3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    4.1724    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    2.4564    2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    2.8496    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.3557    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533    4.1655   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    1.3373    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    3.0173    2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    1.2703    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    2.6721    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    1.5612   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    0.1333   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.0171   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.1981   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.9883   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.0980    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -3.3125    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -2.2233    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -3.6479   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -5.2935   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -6.7435   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -5.7736   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -5.8380   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -5.3920    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -6.8067    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -3.2343    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -2.1434   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -0.7590   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.2880   -3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.3297   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    0.5518   -3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    2.3116   -2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8 10  1  0
 34 33  1  0
  4  5  1  0
  5  6  1  0
 37  6  1  0
 20 21  1  0
  4 10  1  0
 33 31  1  0
 10 11  1  0
 21 22  1  0
 11 12  1  0
 17 16  1  0
 12  2  1  0
 37 36  1  0
  2  3  2  0
  3  4  1  0
 31 22  1  0
 12 13  2  0
 36 34  1  0
  2  1  1  0
 22 23  1  0
  8  9  1  0
 19 17  1  0
 27 28  2  0
 31 30  1  0
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 16 14  1  0
 19 57  1  1
 23 26  1  0
 22 62  1  6
 14  7  1  0
 23 25  1  0
 30 29  2  0
 34 35  1  6
 34 19  1  0
 17 18  1  6
 26 27  1  0
 14 15  1  0
 29 27  1  0
 37 75  1  6
 17 37  1  0
 33 32  1  0
 31 32  1  6
 19 20  1  0
 10 49  1  1
  6  7  2  0
  4 42  1  1
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 14 50  1  1
 36 73  1  0
 36 74  1  0
 20 58  1  0
 20 59  1  0
 33 71  1  6
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 21 61  1  0
 30 70  1  0
 29 69  1  0
  8 45  1  1
  5 43  1  0
  5 44  1  0
  3 41  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
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 25 68  1  0
 35 72  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 15 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₇

Average Mass

510.6270 Da

Monoisotopic Mass

510.26175 Da

IUPAC Name

(1R,2S,5S,11S,13R,14R,16R,19S,24R,25S,27R)-14,27-dihydroxy-1,6,6,21,25-pentamethyl-7,12,23-trioxaheptacyclo[14.12.0.0^{2,14}.0^{5,11}.0^{11,13}.0^{17,26}.0^{19,24}]octacosa-9,17(26),20-triene-8,22-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C(C([H])([H])[C@@]3([H])C([H])=C(C(=O)O[C@@]3([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])[C@]3(O[H])[C@@]4([H])O[C@]44C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C30H38O7/c1-14-10-16-11-17-18-12-29(34)21(28(18,5)13-19(31)23(17)15(2)24(16)35-25(14)33)7-6-20-27(3,4)36-22(32)8-9-30(20)26(29)37-30/h8-10,15-16,18-21,24,26,31,34H,6-7,11-13H2,1-5H3/t15-,16+,18-,19+,20-,21-,24-,26+,28+,29+,30-/m0/s1

InChI Key

JRBADSMYLQHZCO-FNSBXKQRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Kadsura coccinea	JEOL database	Gao, X.-M., et al, Tetrahedron 64, 11673 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Abeoabietane diterpenoid
Diterpenoid
Naphthopyran
Naphthalene
Dihydropyranone
Dicarboxylic acid or derivatives
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen 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	3.04	ALOGPS
logP	2.91	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	136.16 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	7	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

32742408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25180594

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao, X.-M., et al. (2008). Gao, X.-M., et al, Tetrahedron 64, 11673 (2008). Tetrahedron.

Showing NP-Card for kadcoccilactone N (NP0037750)

MOL for NP0037750 (kadcoccilactone N)

3D MOL for NP0037750 (kadcoccilactone N)

3D SDF for NP0037750 (kadcoccilactone N)

3D-SDF for NP0037750 (kadcoccilactone N)

PDB for NP0037750 (kadcoccilactone N)

3D PDB for NP0037750 (kadcoccilactone N)

SMILES for NP0037750 (kadcoccilactone N)

INCHI for NP0037750 (kadcoccilactone N)

Structure for NP0037750 (kadcoccilactone N)

3D Structure for NP0037750 (kadcoccilactone N)