NP-MRD: Showing NP-Card for sarcandrolide J (NP0042225)

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Record Information

Version

2.0

Created at

2021-06-20 23:56:22 UTC

Updated at

2021-06-30 00:17:11 UTC

NP-MRD ID

NP0042225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sarcandrolide J

Provided By

JEOL Database JEOL Logo

Description

sarcandrolide J is found in Sarcandra glabra. sarcandrolide J was first documented in 2013 (Ni, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101563D          

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M  END

     RDKit          3D

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 23 24  1  0
 26 25  1  0
 28 29  1  0
 17 18  1  0
 29 30  1  0
 34 33  1  0
 36  7  1  0
 28 60  1  1
  7  8  1  0
 34 35  1  1
  8 10  1  0
 20 21  2  0
 10 12  1  0
 27 59  1  6
 18 25  1  0
  8  9  2  0
 31 28  1  0
  2  1  1  0
 28 27  1  0
 36 71  1  6
 26 57  1  0
 26 58  1  0
 16 51  1  0
 16 52  1  0
 31 64  1  6
 33 67  1  6
 32 65  1  0
 32 66  1  0
 10 46  1  1
 37 72  1  1
 39 75  1  6
 38 73  1  0
 38 74  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 23 54  1  0
 23 55  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 24 56  1  0
 35 68  1  0
 35 69  1  0
 35 70  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306212101563D          

 75 82  0  0  0  0            999 V2000
   -5.4118    0.1000   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    0.7021   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    1.8205   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    2.3453    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    2.4011   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    3.7469   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.7500   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.4426   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    3.6437   -1.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.6444   -2.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6840    2.2242   -4.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.1359   -2.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7397   -0.2174   -4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -0.2566   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -1.1059   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -1.5829    0.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3019   -0.4912    1.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0235    0.1945    0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1173   -0.6818    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -0.0417    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -0.5238    2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    1.3023    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    2.2486    3.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2906    3.5059    2.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.4265    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    2.5388    1.6280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0432    1.9762    1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2991    2.8185    1.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4353    4.0983    0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3567    3.8394   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.8048    1.2429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9772    0.9091    2.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8247    0.4141    1.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3446    0.5685    1.8331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2107    0.5603    3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.3578   -0.8436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9651   -1.4628   -2.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396   -2.2095   -3.2688 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6222   -0.6966   -3.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3108   -0.1857    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954   -0.8032   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    0.7813   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    4.5438   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    3.9130   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    3.8374   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.7823   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    3.1538   -4.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -0.1055   -5.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.4183   -3.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -1.2557   -3.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -2.4382    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.9809    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035   -1.0851    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    1.9062    3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    2.3965    4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    3.3411    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    3.3626    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    2.9401    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.8425    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    3.1034    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    4.5661    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    4.8201    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    4.0908   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.9850    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    0.4791    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    1.1711    3.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.2977    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.3560    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    1.4056    3.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.5964    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.2695   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -1.4295   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.7542   -3.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.7068   -3.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -0.1817   -3.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 31 32  1  0  0  0  0
 25 22  2  0  0  0  0
 22 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  1  1  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 37 38  1  0  0  0  0
 17 34  1  0  0  0  0
 17 16  1  0  0  0  0
 15 14  2  0  0  0  0
  7  5  2  0  0  0  0
 18 36  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  5  3  1  0  0  0  0
 14 12  1  0  0  0  0
  3  2  1  0  0  0  0
 12 39  1  0  0  0  0
  3  4  2  0  0  0  0
 37 15  1  0  0  0  0
 10 11  1  0  0  0  0
 14 36  1  0  0  0  0
 12 13  1  6  0  0  0
 27 34  1  0  0  0  0
 17 53  1  1  0  0  0
 27 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 17 18  1  0  0  0  0
 29 30  1  0  0  0  0
 34 33  1  0  0  0  0
 36  7  1  0  0  0  0
 28 60  1  1  0  0  0
  7  8  1  0  0  0  0
 34 35  1  1  0  0  0
  8 10  1  0  0  0  0
 20 21  2  0  0  0  0
 10 12  1  0  0  0  0
 27 59  1  6  0  0  0
 18 25  1  0  0  0  0
  8  9  2  0  0  0  0
 31 28  1  0  0  0  0
  2  1  1  0  0  0  0
 28 27  1  0  0  0  0
 36 71  1  6  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 31 64  1  6  0  0  0
 33 67  1  6  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 10 46  1  1  0  0  0
 37 72  1  1  0  0  0
 39 75  1  6  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 24 56  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C2C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])O[H])[C@@]4([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])[C@]3([H])C([H])([H])C4=C5[C@]([H])(\C(=C(/C(=O)OC([H])([H])[H])C([H])([H])[H])C(=O)[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]5([H])C([H])([H])[C@]45[H])[C@]23OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O8/c1-11(27(36)38-4)22-24-23-14(12-5-18(12)30(23,3)26(35)25(22)34)7-21-29(2)17-6-13(17)15(9-32)19(29)8-20-16(10-33)28(37)39-31(20,21)24/h12-13,15,17-19,21,24,26,32-33,35H,5-10H2,1-4H3/b22-11+/t12-,13-,15-,17-,18-,19+,21+,24+,26+,29+,30+,31+/m1/s1

> <INCHI_KEY>
ZCBLJAGXAISYJE-MADUHUCRSA-N

> <FORMULA>
C31H36O8

> <MOLECULAR_WEIGHT>
536.621

> <EXACT_MASS>
536.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.83150441003276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23E)-21-hydroxy-5,9-bis(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-23-ylidene]propanoate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.8746937336666659

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.272241822004997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.944747034314823

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4024676073670306

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
139.56759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23E)-21-hydroxy-5,9-bis(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-23-ylidene]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 82  0  0  0  0  0  0  0  0999 V2000
   -5.4118    0.1000   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    0.7021   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    1.8205   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    2.3453    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    2.4011   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    3.7469   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.7500   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.4426   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    3.6437   -1.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.6444   -2.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6840    2.2242   -4.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.1359   -2.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7397   -0.2174   -4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -0.2566   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -1.1059   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -1.5829    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.4912    1.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0235    0.1945    0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1173   -0.6818    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -0.0417    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -0.5238    2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    1.3023    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    2.2486    3.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    3.5059    2.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.4265    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    2.5388    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    1.9762    1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2991    2.8185    1.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4353    4.0983    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    3.8394   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.8048    1.2429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9772    0.9091    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    0.4141    1.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3446    0.5685    1.8331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2107    0.5603    3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.3578   -0.8436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9651   -1.4628   -2.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396   -2.2095   -3.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.6966   -3.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3108   -0.1857    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954   -0.8032   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    0.7813   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    4.5438   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    3.9130   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6247    0.4183   -3.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0035   -1.0851    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839    1.9062    3.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    2.3965    4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2728    2.9401    2.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.8425    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    3.1034    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    4.5661    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    4.8201    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    4.0908   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.9850    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565    0.4791    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0438   -0.2977    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.3560    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    1.4056    3.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.5964    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.2695   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876   -1.4295   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -2.7542   -3.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.7068   -3.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -0.1817   -3.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 31  1  0
 33 32  1  0
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  8  9  2  0
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  1 42  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      -5.412   0.100  -1.033  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.207   0.702  -1.512  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.847   1.821  -0.844  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.431   2.345   0.093  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.632   2.401  -1.456  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.904   3.747  -2.070  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.445   1.750  -1.414  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.271   2.443  -2.050  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.070   3.644  -1.839  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.681   1.644  -2.960  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.684   2.224  -4.262  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.351   0.136  -2.999  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.740  -0.217  -4.020  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.011  -0.257  -1.577  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.894  -1.106  -1.071  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.826  -1.583   0.330  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.302  -0.491   1.284  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.024   0.195   0.741  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.117  -0.682   1.127  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.968  -0.042   1.974  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.983  -0.524   2.440  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.455   1.302   2.237  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.175   2.249   3.116  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.291   3.506   2.456  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.320   1.427   1.543  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.314   2.539   1.628  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.043   1.976   1.222  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.299   2.818   1.526  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.435   4.098   0.698  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.357   3.839  -0.698  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.399   1.805   1.243  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.977   0.909   2.297  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.825   0.414   1.450  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.345   0.569   1.833  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.211   0.560   3.386  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.159   0.358  -0.844  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.965  -1.463  -2.009  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.640  -2.209  -3.269  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.622  -0.697  -3.281  0.00  0.00           C+0
HETATM   40  H   UNK     0      -5.311  -0.186   0.018  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.595  -0.803  -1.621  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.257   0.781  -1.169  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.692   4.544  -1.350  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.316   3.913  -2.978  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.954   3.837  -2.372  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.686   1.782  -2.539  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.959   3.154  -4.143  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.368  -0.106  -5.045  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.625   0.418  -3.915  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.073  -1.256  -3.910  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.137  -2.438   0.355  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.786  -1.981   0.675  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.004  -1.085   2.161  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.184   1.906   3.364  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.628   2.397   4.053  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.852   3.341   1.668  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.595   3.363   0.964  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.273   2.940   2.647  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.036   1.843   0.134  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.329   3.103   2.584  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.406   4.566   0.889  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.656   4.820   0.967  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.455   4.091  -0.993  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.957   1.985   0.332  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.957   0.479   2.107  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.834   1.171   3.337  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.044  -0.298   0.669  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.650  -0.356   3.798  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.712   1.406   3.865  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.168   0.596   3.715  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.007  -0.270  -1.151  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.988  -1.430  -1.655  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.704  -2.754  -3.323  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.455  -2.707  -3.784  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.397  -0.182  -3.832  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    6    3                                                  
CONECT    6    5   43   44   45                                             
CONECT    7    5   36    8                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   12   46                                             
CONECT   11   10   47                                                       
CONECT   12   14   39   13   10                                             
CONECT   13   12   48   49   50                                             
CONECT   14   15   12   36                                                  
CONECT   15   14   16   37                                                  
CONECT   16   17   15   51   52                                             
CONECT   17   34   16   53   18                                             
CONECT   18   19   36   17   25                                             
CONECT   19   20   18                                                       
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   25   20   23                                                  
CONECT   23   22   24   54   55                                             
CONECT   24   23   56                                                       
CONECT   25   22   26   18                                                  
CONECT   26   27   25   57   58                                             
CONECT   27   34   26   59   28                                             
CONECT   28   29   60   31   27                                             
CONECT   29   28   30   61   62                                             
CONECT   30   29   63                                                       
CONECT   31   33   32   28   64                                             
CONECT   32   33   31   65   66                                             
CONECT   33   31   32   34   67                                             
CONECT   34   17   27   33   35                                             
CONECT   35   34   68   69   70                                             
CONECT   36   18   14    7   71                                             
CONECT   37   39   38   15   72                                             
CONECT   38   39   37   73   74                                             
CONECT   39   37   38   12   75                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  164    0
END

RDKit          3D

75 82  0  0  0  0  0  0  0  0999 V2000
   -5.4118    0.1000   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    0.7021   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    1.8205   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    2.3453    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    2.4011   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    3.7469   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    1.7500   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.4426   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    3.6437   -1.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.6444   -2.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6840    2.2242   -4.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.1359   -2.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7397   -0.2174   -4.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -0.2566   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -1.1059   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -1.5829    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.4912    1.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0235    0.1945    0.7407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1173   -0.6818    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -0.0417    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -0.5238    2.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    1.3023    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    2.2486    3.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    3.5059    2.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.4265    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    2.5388    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    1.9762    1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2991    2.8185    1.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4353    4.0983    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    3.8394   -0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.8048    1.2429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9772    0.9091    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    0.4141    1.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3446    0.5685    1.8331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2107    0.5603    3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    0.3578   -0.8436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9651   -1.4628   -2.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396   -2.2095   -3.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.6966   -3.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3108   -0.1857    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954   -0.8032   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₈

Average Mass

536.6210 Da

Monoisotopic Mass

536.24102 Da

IUPAC Name

methyl 2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R,23E)-21-hydroxy-5,9-bis(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-23-ylidene]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C2C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])O[H])[C@@]4([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])[C@]3([H])C([H])([H])C4=C5[C@]([H])(\C(=C(/C(=O)OC([H])([H])[H])C([H])([H])[H])C(=O)[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]5([H])C([H])([H])[C@]45[H])[C@]23OC1=O

InChI Identifier

InChI=1S/C31H36O8/c1-11(27(36)38-4)22-24-23-14(12-5-18(12)30(23,3)26(35)25(22)34)7-21-29(2)17-6-13(17)15(9-32)19(29)8-20-16(10-33)28(37)39-31(20,21)24/h12-13,15,17-19,21,24,26,32-33,35H,5-10H2,1-4H3/b22-11+/t12-,13-,15-,17-,18-,19+,21+,24+,26+,29+,30+,31+/m1/s1

InChI Key

ZCBLJAGXAISYJE-MADUHUCRSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcandra glabra	JEOL database	Ni, G., et al, Tetrahedron, 69, 564 (2013)

Chemical Taxonomy

Classification

Not classified

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	1.46	ALOGPS
logP	0.87	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.57 m³·mol⁻¹	ChemAxon
Polarizability	54.83 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Ni, G., et al. (2013). Ni, G., et al, Tetrahedron, 69, 564 (2013). Tetrahedron.

Showing NP-Card for sarcandrolide J (NP0042225)

MOL for NP0042225 (sarcandrolide J)

3D MOL for NP0042225 (sarcandrolide J)

3D SDF for NP0042225 (sarcandrolide J)

3D-SDF for NP0042225 (sarcandrolide J)

PDB for NP0042225 (sarcandrolide J)

3D PDB for NP0042225 (sarcandrolide J)

SMILES for NP0042225 (sarcandrolide J)

INCHI for NP0042225 (sarcandrolide J)

Structure for NP0042225 (sarcandrolide J)

3D Structure for NP0042225 (sarcandrolide J)