NP-MRD: Showing NP-Card for Ocotillone (NP0141102)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 22:11:07 UTC

Updated at

2022-06-29 22:11:07 UTC

NP-MRD ID

NP0141102

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ocotillone

Description

Ocotillone belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Ocotillone is found in Aglaia abbreviata, Aglaia foveolata, Aglaia leucophylla, Aglaia rubiginosa, Ailanthus altissima, Amphipterygium adstringens, Betula pendula, Cabralea canjerana, Dysoxylum cauliflorum, Dysoxylum malabaricum, Forsythia suspensa and Simarouba versicolor. Ocotillone was first documented in 2021 (PMID: 34482293). Based on a literature review a small amount of articles have been published on ocotillone (PMID: 34657566) (PMID: 32524840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200112D          

 33 37  0  0  1  0            999 V2000
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -0.6103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8887   -0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586   -0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  6  0  0  0
 10 23  1  6  0  0  0
  5 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  6  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -5.5693   -2.9589    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288   -1.6225    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583   -1.1556    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -1.7786    2.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -0.5532    0.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5111    0.6633    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    1.4139   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    0.4268   -1.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5135    0.7265   -2.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.4039   -1.7551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8136    1.8131   -2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    2.2390   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    0.9222   -1.3156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6119    0.3752   -2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    0.1160   -0.7742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6180   -1.3233   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.5001    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -0.5128   -0.2652 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9827   -0.7113    0.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7972   -1.0769    1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -1.9554   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -2.2542    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -1.0735    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9527   -1.2167    1.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.3115    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    1.1900    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1480    0.8245    2.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.3962    0.2577 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3945    1.7809    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957    1.9358   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752    0.9019   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5532    1.2329    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -0.8090   -0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951   -3.4897    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -3.5866    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -2.7767   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8670   -1.9227    2.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628   -0.2535    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3920   -0.9058    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -1.4020    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -0.2390   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    0.3713    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    1.1984    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    2.2524   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    1.7899    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512    1.4831   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632   -0.1734   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    1.1792   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -0.3241   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    2.5298   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    1.8483   -3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    2.8985   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    2.7730   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.8379   -3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -0.6982   -2.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.6501   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.4518    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -1.8182   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -1.8807   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -1.5854    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -2.5214   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.7001   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -0.3713    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.2778    2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -2.0809    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -1.8089   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -2.8518    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -2.8924    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -2.8655   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    1.1294   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.8791    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054    2.2238    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.0496    2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230    0.0699    3.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7671    1.7551    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    0.2926   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    2.1462    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    2.4622   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    1.9881   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    2.9323   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    1.9860    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    0.3725    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    1.7042    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 33  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 33  5  1  0
 15 10  1  0
 31 18  1  0
 31 13  1  0
 28 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  1
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  6
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
M  END


  Mrv1652306302200112D          

 33 37  0  0  1  0            999 V2000
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -0.6103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8887   -0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3586   -0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  6  0  0  0
 10 23  1  6  0  0  0
  5 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
XSQYWMLMQVUWSF-KATWBKOUSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.939   2.832   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.554  -2.866   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.079  -2.655   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.350  -1.139   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.992  -0.413   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.736  -0.467   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.122   0.204   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.064   0.918   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.408  -1.853   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.574  -2.293   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    2   11   23                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13    9   15   22                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14                                                            
CONECT   23   10                                                            
CONECT   24    5   25   28   33                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   24                                                       
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CC[C@](C)(O1)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1

InChI Key

XSQYWMLMQVUWSF-KATWBKOUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia abbreviata	LOTUS Database	35616633
Aglaia foveolata	LOTUS Database	35616633
Aglaia leucophylla	LOTUS Database	35616633
Aglaia rubiginosa	LOTUS Database	35616633
Ailanthus altissima	LOTUS Database	35616633
Amphipterygium adstringens	LOTUS Database	35616633
Betula pendula	LOTUS Database	35616633
Cabralea canjerana	LOTUS Database	35616633
Dysoxylum cauliflorum	LOTUS Database	35616633
Dysoxylum malabaricum	LOTUS Database	35616633
Forsythia suspensa	LOTUS Database	35616633
Simarouba versicolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
3-oxosteroid
14-alpha-methylsteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
Tertiary alcohol
Tetrahydrofuran
Ketone
Cyclic ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:70271 )
oxolanes (CHEBI:70271 )
tetracyclic triterpenoid (CHEBI:70271 )
cyclic terpene ketone (CHEBI:70271 )

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

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

23281677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12313665

PDB ID

Not Available

ChEBI ID

70271

Good Scents ID

Not Available

References

General References

Morales-Cepeda AB, Macclesh Del Pino-Perez LA, Marmolejo M, Rivera-Armenta JL, Peraza-Vazquez H: Isolation of ocotillol/ocotillone from Fouquieria splendens (Ocote) using a batch reactor. Prep Biochem Biotechnol. 2022;52(5):540-548. doi: 10.1080/10826068.2021.1972425. Epub 2021 Oct 17. [PubMed:34657566 ]
Toklo PM, Yayi Ladekan E, Linden A, Hounzangbe-Adote S, Kouam SF, Gbenou JD: Anthelmintic flavonoids and other compounds from Combretum glutinosum Perr. ex DC (Combretaceae) leaves. Acta Crystallogr C Struct Chem. 2021 Sep 1;77(Pt 9):505-512. doi: 10.1107/S2053229621007841. Epub 2021 Aug 6. [PubMed:34482293 ]
Duan ZK, Lv TM, Song GS, Wang YX, Lin B, Huang XX: Structure reassignment of two triterpenes with CASE algorithms and DFT chemical shift predictions. Nat Prod Res. 2022 Jan;36(1):229-236. doi: 10.1080/14786419.2020.1777122. Epub 2020 Jun 11. [PubMed:32524840 ]

Showing NP-Card for Ocotillone (NP0141102)

MOL for NP0141102 (Ocotillone)

3D MOL for NP0141102 (Ocotillone)

3D SDF for NP0141102 (Ocotillone)

3D-SDF for NP0141102 (Ocotillone)

PDB for NP0141102 (Ocotillone)

3D PDB for NP0141102 (Ocotillone)

SMILES for NP0141102 (Ocotillone)

INCHI for NP0141102 (Ocotillone)

Structure for NP0141102 (Ocotillone)

3D Structure for NP0141102 (Ocotillone)