NP-MRD: Showing NP-Card for iridotectoral A (NP0029786)

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Record Information

Version

2.0

Created at

2021-06-19 21:19:03 UTC

Updated at

2021-06-29 23:57:22 UTC

NP-MRD ID

NP0029786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

iridotectoral A

Provided By

JEOL Database JEOL Logo

Description

iridotectoral A is found in Belamcanda chinensis and Iris tectorum. iridotectoral A was first documented in 2000 (Takahashi, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123193D          

 81 82  0  0  0  0            999 V2000
   -6.8373    6.3688   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747    7.0073   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    8.4694   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    6.2781   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    6.7473   -4.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8903    6.3484   -4.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6292    4.8484   -4.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    4.2192   -5.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    4.2039   -3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.7893   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    2.2468   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4058   -3.4274    3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -5.2953    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -5.9164    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9414   -5.3854    4.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 17  1  0  0  0  0
 13 12  1  0  0  0  0
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M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
   -6.8373    6.3688   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747    7.0073   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    8.4694   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    6.2781   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6292    4.8484   -4.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    4.2192   -5.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    4.2039   -3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.7893   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6322   -5.0542   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -4.2634   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556   -2.7630   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -2.3977    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.8784    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.2175    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    0.0053    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.1414    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.7443    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.3752    2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.2017    3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 17  1  0
 13 12  1  0
 26 31  1  0
 12 11  1  0
 31 32  1  0
 11 10  2  0
 32 33  1  0
 10  9  1  0
 33 17  1  0
  9  7  2  0
 18 17  1  0
  7  6  1  0
 15 14  1  0
  6  5  1  0
 21 26  1  0
  5  4  1  0
 14 12  2  0
  4  2  2  3
 17 16  1  6
  2  1  1  0
 26 27  2  0
 21 22  1  0
 33 35  1  1
 27 28  1  0
 22 23  1  0
 16 15  1  0
 23 24  1  0
 27 29  1  0
 24 25  1  0
 15 20  1  0
 33 34  1  0
 29 30  2  0
  7  8  1  0
 20 18  1  0
  2  3  1  0
 29 73  1  0
 18 19  1  0
 16 58  1  0
 16 59  1  0
 15 57  1  6
 18 60  1  1
 21 62  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 14 56  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 11 52  1  0
 10 51  1  0
  9 50  1  0
  6 45  1  0
  6 46  1  0
  5 43  1  0
  5 44  1  0
  4 42  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 22 63  1  0
 22 64  1  0
 35 81  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 19 61  1  0
M  END


  Mrv1652306192123193D          

 81 82  0  0  0  0            999 V2000
   -6.8373    6.3688   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747    7.0073   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    8.4694   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    6.2781   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    6.7473   -4.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8903    6.3484   -4.4663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6292    4.8484   -4.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    4.2192   -5.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    4.2039   -3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.7893   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    2.2468   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.8354   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.1275   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.4613   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.9251    0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4748   -1.3534   -0.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9135   -1.7960    1.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4640   -1.9549    2.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4288   -1.7422    3.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.9868    1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -3.1898    1.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7886   -3.9705    2.6111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3778   -5.3795    2.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3239   -6.2009    3.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0425   -5.5681    4.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -3.0223    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -3.6753   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -4.6908   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -3.4550   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -4.0099   -2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -2.0205    1.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2212   -0.6522    1.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8361   -0.7130    2.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2583    0.7104    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -1.0621    3.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8103    6.8686   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4560    6.4484   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9985    5.3067   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    8.8873   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316    8.6285   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    9.0427   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    5.2174   -3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    7.8341   -4.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    6.3362   -5.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    6.7791   -3.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    6.8217   -5.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    4.1919   -6.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    3.1991   -5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    4.8011   -6.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    4.7894   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    2.1626   -4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.9074   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -1.1485   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -0.1697   -3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.1788   -3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.2192    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -1.6496   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.5677   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.1780   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.9443    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.8466    3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -3.8153    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -4.0786    3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -3.4274    3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -5.2953    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -5.9164    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -6.3359    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -7.1927    3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -5.3854    4.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -5.5822   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -5.0542   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -4.2634   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556   -2.7630   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -2.3977    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.8784    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.2175    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    0.0053    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.1414    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.7443    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.3752    2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.2017    3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 17  1  0  0  0  0
 13 12  1  0  0  0  0
 26 31  1  0  0  0  0
 12 11  1  0  0  0  0
 31 32  1  0  0  0  0
 11 10  2  0  0  0  0
 32 33  1  0  0  0  0
 10  9  1  0  0  0  0
 33 17  1  0  0  0  0
  9  7  2  0  0  0  0
 18 17  1  0  0  0  0
  7  6  1  0  0  0  0
 15 14  1  0  0  0  0
  6  5  1  0  0  0  0
 21 26  1  0  0  0  0
  5  4  1  0  0  0  0
 14 12  2  0  0  0  0
  4  2  2  3  0  0  0
 17 16  1  6  0  0  0
  2  1  1  0  0  0  0
 26 27  2  0  0  0  0
 21 22  1  0  0  0  0
 33 35  1  1  0  0  0
 27 28  1  0  0  0  0
 22 23  1  0  0  0  0
 16 15  1  0  0  0  0
 23 24  1  0  0  0  0
 27 29  1  0  0  0  0
 24 25  1  0  0  0  0
 15 20  1  0  0  0  0
 33 34  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 20 18  1  0  0  0  0
  2  3  1  0  0  0  0
 29 73  1  0  0  0  0
 18 19  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 15 57  1  6  0  0  0
 18 60  1  1  0  0  0
 21 62  1  6  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 14 56  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 11 52  1  0  0  0  0
 10 51  1  0  0  0  0
  9 50  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 42  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 35 81  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 19 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])\C(=C(\C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]11C([H])([H])[C@@]([H])(O[C@]1([H])O[H])C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24+/t25-,27+,28-,29-,30-/m0/s1

> <INCHI_KEY>
UYSHRHKOHCLBCE-GWDIXGDLSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.69544154078659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,3R,5R,6R,7E,10S)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraen-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.549286091000001

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.481297446573848

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.834954781183376

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9833971220378772

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
146.87049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,3R,5R,6R,7E,10S)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraen-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
   -6.8373    6.3688   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747    7.0073   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    8.4694   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    6.2781   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    6.7473   -4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    6.3484   -4.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    4.8484   -4.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    4.2192   -5.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    4.2039   -3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.7893   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    2.2468   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    0.8354   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.1275   -2.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.4613   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.9251    0.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4748   -1.3534   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -1.7960    1.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4640   -1.9549    2.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4288   -1.7422    3.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.9868    1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -3.1898    1.2743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7886   -3.9705    2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   -5.3795    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0425   -5.5681    4.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -3.0223    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -3.6753   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -4.6908   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -3.4550   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -4.0099   -2.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -2.0205    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.6522    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -0.7130    2.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2583    0.7104    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -1.0621    3.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4560    6.4484   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9985    5.3067   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    8.8873   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316    8.6285   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    9.0427   -2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    5.2174   -3.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    7.8341   -4.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734    6.3362   -5.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    6.7791   -3.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    6.8217   -5.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    4.1919   -6.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    3.1991   -5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    4.8011   -6.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    4.7894   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    2.1626   -4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    2.9074   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -1.1485   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -0.1697   -3.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.1788   -3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.2192    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -1.6496   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -0.5677   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -2.1780   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -2.9443    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -1.8466    3.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -3.8153    0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -4.0786    3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -3.4274    3.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228   -5.2953    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -5.9164    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -6.3359    4.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -7.1927    3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -5.3854    4.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -5.5822   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -5.0542   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -4.2634   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556   -2.7630   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -2.3977    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.8784    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.2175    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    0.0053    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.1414    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.7443    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.3752    2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -1.2017    3.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 17  1  0
 13 12  1  0
 26 31  1  0
 12 11  1  0
 31 32  1  0
 11 10  2  0
 32 33  1  0
 10  9  1  0
 33 17  1  0
  9  7  2  0
 18 17  1  0
  7  6  1  0
 15 14  1  0
  6  5  1  0
 21 26  1  0
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 14 12  2  0
  4  2  2  3
 17 16  1  6
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 21 22  1  0
 33 35  1  1
 27 28  1  0
 22 23  1  0
 16 15  1  0
 23 24  1  0
 27 29  1  0
 24 25  1  0
 15 20  1  0
 33 34  1  0
 29 30  2  0
  7  8  1  0
 20 18  1  0
  2  3  1  0
 29 73  1  0
 18 19  1  0
 16 58  1  0
 16 59  1  0
 15 57  1  6
 18 60  1  1
 21 62  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
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  9 50  1  0
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  5 43  1  0
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  1 36  1  0
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 22 63  1  0
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 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
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 34 80  1  0
  8 47  1  0
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  8 49  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 19 61  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.837   6.369  -1.741  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.875   7.007  -2.708  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.628   8.469  -2.460  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.303   6.278  -3.686  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.346   6.747  -4.751  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.890   6.348  -4.466  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.629   4.848  -4.489  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.686   4.219  -5.856  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.350   4.204  -3.337  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.087   2.789  -3.168  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.803   2.247  -1.972  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.530   0.835  -1.699  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.543  -0.128  -2.859  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.269   0.461  -0.428  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.988  -0.925   0.066  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.475  -1.353  -0.055  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.914  -1.796   1.367  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.464  -1.955   2.043  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.429  -1.742   3.438  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.322  -0.987   1.456  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.654  -3.190   1.274  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.789  -3.970   2.611  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.378  -5.380   2.429  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.324  -6.201   3.714  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.042  -5.568   4.762  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.008  -3.022   0.558  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.335  -3.675  -0.589  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.482  -4.691  -1.310  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.640  -3.455  -1.299  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.916  -4.010  -2.357  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.894  -2.021   1.281  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.221  -0.652   1.373  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.836  -0.713   2.050  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.258   0.710   2.091  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.089  -1.062   3.419  0.00  0.00           O+0
HETATM   36  H   UNK     0      -7.810   6.869  -1.790  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.456   6.448  -0.718  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.999   5.307  -1.954  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.833   8.887  -3.081  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.332   8.629  -1.417  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.541   9.043  -2.650  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.548   5.217  -3.752  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.395   7.834  -4.873  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.673   6.336  -5.713  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.585   6.779  -3.503  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.242   6.822  -5.215  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.717   4.192  -6.220  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.297   3.199  -5.885  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.085   4.801  -6.564  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.332   4.789  -2.417  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.136   2.163  -4.051  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.770   2.907  -1.105  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.277  -1.149  -2.573  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.539  -0.170  -3.313  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.819   0.179  -3.622  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.270   1.219   0.354  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.639  -1.650  -0.438  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.107  -0.568  -0.480  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.523  -2.178  -0.777  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.897  -2.944   1.850  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.354  -1.847   3.724  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.992  -3.815   0.666  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.799  -4.079   3.069  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.406  -3.427   3.331  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.423  -5.295   2.110  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.830  -5.916   1.647  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.289  -6.336   4.045  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.757  -7.193   3.550  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.941  -5.385   4.439  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.071  -5.582  -1.555  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.632  -5.054  -0.732  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.097  -4.263  -2.241  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.356  -2.763  -0.840  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.122  -2.398   2.285  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.868  -1.878   0.813  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.145  -0.218   0.369  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.885   0.005   1.950  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.140   1.141   1.094  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.296   0.744   2.611  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.921   1.375   2.659  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.210  -1.202   3.836  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42                                                  
CONECT    5    6    4   43   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   47   48   49                                             
CONECT    9   10    7   50                                                  
CONECT   10   11    9   51                                                  
CONECT   11   12   10   52                                                  
CONECT   12   13   11   14                                                  
CONECT   13   12   53   54   55                                             
CONECT   14   15   12   56                                                  
CONECT   15   14   16   20   57                                             
CONECT   16   17   15   58   59                                             
CONECT   17   21   33   18   16                                             
CONECT   18   17   20   19   60                                             
CONECT   19   18   61                                                       
CONECT   20   15   18                                                       
CONECT   21   17   26   22   62                                             
CONECT   22   21   23   63   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   24   69                                                       
CONECT   26   31   21   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   70   71   72                                             
CONECT   29   27   30   73                                                  
CONECT   30   29                                                            
CONECT   31   26   32   74   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32   17   35   34                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   81                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  164    0
END

RDKit          3D

81 82  0  0  0  0  0  0  0  0999 V2000
   -6.8373    6.3688   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747    7.0073   -2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278    8.4694   -2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    6.2781   -3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    6.7473   -4.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903    6.3484   -4.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    4.8484   -4.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    4.2192   -5.8561 C   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

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

2-[(1S,3R,5R,6R,7E,10S)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraen-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

Traditional Name

2-[(1S,3R,5R,6R,7E,10S)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraen-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])C([H])([H])[C@]1([H])\C(=C(\C([H])=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]11C([H])([H])[C@@]([H])(O[C@]1([H])O[H])C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24+/t25-,27+,28-,29-,30-/m0/s1

InChI Key

UYSHRHKOHCLBCE-GWDIXGDLSA-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
Iris domestica	JEOL database	Takahashi, K., et al, Phytochemistry 53, 925 (2000)
Iris tectorum	JEOL database	Takahashi, K., et al, Phytochemistry 53, 925 (2000)

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	4.39	ALOGPS
logP	4.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	146.87 m³·mol⁻¹	ChemAxon
Polarizability	57.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Takahashi, K., et al. (2000). Takahashi, K., et al, Phytochemistry 53, 925 (2000). Phytochem..

Showing NP-Card for iridotectoral A (NP0029786)

MOL for NP0029786 (iridotectoral A)

3D MOL for NP0029786 (iridotectoral A)

3D SDF for NP0029786 (iridotectoral A)

3D-SDF for NP0029786 (iridotectoral A)

PDB for NP0029786 (iridotectoral A)

3D PDB for NP0029786 (iridotectoral A)

SMILES for NP0029786 (iridotectoral A)

INCHI for NP0029786 (iridotectoral A)

Structure for NP0029786 (iridotectoral A)

3D Structure for NP0029786 (iridotectoral A)