NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0194305)

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Record Information

Version

2.0

Created at

2022-09-04 11:56:19 UTC

Updated at

2022-09-04 11:56:19 UTC

NP-MRD ID

NP0194305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2R,3R,4S,5S,6S)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Achillea ageratum, Agave americana, Aglaia rubiginosa, Ajania fruticulosa, Alpinia pinnanensis, Alpinia roxburghii, Annona purpurea, Aristolochia kaempferi, Artabotrys hexapetalus, Artemisia minor, Artemisia sieversiana, Begonia nantoensis, Borassus flabellifer, Centaurea jacea, Centrosema pubescens, Chione venosa, Cipadessa baccifera, Clinopodium acinos, Clusia nemorosa, Cryptolepis obtusa, Dioscorea spongiosa, Dryopteris crassirhizoma, Duhaldea cappa, Embelia ribes, Eucalyptus camaldulensis, Euphorbia boetica, Euphorbia macroclada, Ferula persica, Ficus septica, Flemingia macrophylla, Garcinia griffithii, Gentiana lutea, Gnetum pendulum, Hedera nepalensis, Hibiscus taiwanensis, Hydrangea chinensis, Hyptis brevipes, Ipomoea nil, Kadsura heteroclita, Machilus zuihoensis, Macrococculus pomiferus, Magnolia obovata, Melianthus major, Molineria capitulata, Morinda citrifolia, Morus insignis, Myrianthus arboreus, Newbouldia laevis, Ophiorrhiza kuroiwae, Paeonia suffruticosa, Phyllanthus oligospermus, Picramnia latifolia, Piper nigrum, Piper umbellatum, Psidium guajava, Psittacanthus cucullaris, Pteridium aquilinum, Pteris multifida, Punica granatum, Robinsonecio gerberifolius, Salvia aethiopis, Saraca asoca, Smilax china, Spiraea formosana, Stenochlaena palustris, Swartzia brachyrachis, Syzygium aromaticum, Taraxacum formosanum, Tetracentron sinense, Verbena brasiliensis, Viguiera decurrens, Viscum coloratum, Withania somnifera, Xylocarpus granatum and Zanthoxylum armatum. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6S)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213562D          

 41 45  0  0  1  0            999 V2000
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  1  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -6.7135   -1.0218   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6770   -0.1996   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456   -0.4883    0.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1942   -0.2073    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    1.2263    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    1.5401    1.0424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2977    1.2675    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    0.9897    0.1160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6087    1.6728   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.1478   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    1.1623   -0.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0534    1.3717   -0.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7863    1.9173   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.9635   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1497   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    1.3504   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    0.0811   -0.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8576   -0.3357    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506   -0.2998   -0.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7569   -1.5382   -0.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -2.1340    0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3216   -2.8616    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3440   -1.9729    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023   -1.2439    1.9174 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7301   -1.7872    2.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    0.1528    1.6744 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7434    0.9741    2.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272    0.6780    0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2057    0.8087   -0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -1.0196   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -1.2211   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    0.0611   -0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1313    0.2150    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -0.0337   -0.5405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3234   -0.7632    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.0105    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    1.1574    0.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6322    2.4552    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0824   -1.8468    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5455   -1.9581    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9646   -2.2119    1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874   -0.6883   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8751   -2.0920   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9455   -0.8502   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7331   -0.4863   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175    0.8708   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2474    0.2452    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -0.5936    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -0.8436    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8530    1.5251   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958    1.8396    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    2.6698    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    2.1799    3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.5989    2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.7902    2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -0.1059   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    2.6075   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.9949   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    3.1979   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066    2.0199   -2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.1411   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.9532    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    2.9237   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    1.2378   -2.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7746   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    1.6000    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.2313   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    0.3469   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1048    0.0767   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -2.9497    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -3.4260    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690   -3.6475   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5487   -2.0474   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.1979    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014   -2.6544    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    0.2460    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033    0.6628    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5897    1.6821    0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    1.7122   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562   -1.9622   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -0.8915   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -1.7452    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -1.9035   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    1.0309    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -0.7765    1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.3996    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -0.4799   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -1.4236    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -1.4989   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.7293    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.3594    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    2.2957    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    3.2064    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    2.9853    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5430   -2.6346   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0428   -0.9574    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0928   -2.5854    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6206   -2.3797   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4047   -1.4147    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9684   -2.5303    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6447   -3.0973    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  3 39  1  0
 39 40  1  0
 39 41  1  0
 37  8  1  0
 28 19  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  1
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  1
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  6
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 12 62  1  1
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 19 69  1  6
 21 70  1  1
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  1
 27 77  1  0
 28 78  1  1
 29 79  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END


  Mrv1652309042213562D          

 41 45  0  0  1  0            999 V2000
    5.1291   -5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  1  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
NPJICTMALKLTFW-PYOHOBBFSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.859

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.1087078140379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
6.073641146333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
162.17940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.574 -10.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   12   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   11    8   38                                             
CONECT   38   37                                                            
CONECT   39    3   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₀O₆

Average Mass

576.8590 Da

Monoisotopic Mass

576.43899 Da

IUPAC Name

(2R,3R,4S,5S,6S)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6S)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C

InChI Identifier

InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1

InChI Key

NPJICTMALKLTFW-PYOHOBBFSA-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
Achillea ageratum	LOTUS Database	35616633
Agave americana	LOTUS Database	35616633
Aglaia rubiginosa	LOTUS Database	35616633
Ajania fruticulosa	LOTUS Database	35616633
Alpinia pinnanensis	LOTUS Database	35616633
Alpinia roxburghii	LOTUS Database	35616633
Annona purpurea	LOTUS Database	35616633
Aristolochia kaempferi	LOTUS Database	35616633
Artabotrys hexapetalus	LOTUS Database	35616633
Artemisia minor	LOTUS Database	35616633
Artemisia sieversiana	LOTUS Database	35616633
Begonia nantoensis	LOTUS Database	35616633
Borassus flabellifer	LOTUS Database	35616633
Centaurea jacea	LOTUS Database	35616633
Centrosema pubescens	LOTUS Database	35616633
Chione venosa	LOTUS Database	35616633
Cipadessa baccifera	LOTUS Database	35616633
Clinopodium acinos	LOTUS Database	35616633
Clusia nemorosa	LOTUS Database	35616633
Cryptolepis obtusa	LOTUS Database	35616633
Dioscorea spongiosa	LOTUS Database	35616633
Dryopteris crassirhizoma	LOTUS Database	35616633
Duhaldea cappa	LOTUS Database	35616633
Embelia ribes	LOTUS Database	35616633
Eucalyptus camaldulensis	LOTUS Database	35616633
Euphorbia boetica	LOTUS Database	35616633
Euphorbia macroclada	LOTUS Database	35616633
Ferula persica	LOTUS Database	35616633
Ficus septica	LOTUS Database	35616633
Flemingia macrophylla	LOTUS Database	35616633
Garcinia griffithii	LOTUS Database	35616633
Gentiana lutea	LOTUS Database	35616633
Gnetum pendulum	LOTUS Database	35616633
Hedera nepalensis	LOTUS Database	35616633
Hibiscus taiwanensis	LOTUS Database	35616633
Hydrangea chinensis	LOTUS Database	35616633
Hyptis brevipes	LOTUS Database	35616633
Ipomoea nil	LOTUS Database	35616633
Kadsura heteroclita	LOTUS Database	35616633
Machilus zuihoensis	LOTUS Database	35616633
Macrococculus pomiferus	LOTUS Database	35616633
Magnolia obovata	LOTUS Database	35616633
Melianthus major	LOTUS Database	35616633
Molineria capitulata	LOTUS Database	35616633
Morinda citrifolia	LOTUS Database	35616633
Morus insignis	LOTUS Database	35616633
Myrianthus arboreus	LOTUS Database	35616633
Newbouldia laevis	LOTUS Database	35616633
Ophiorrhiza kuroiwai	LOTUS Database	35616633
Paeonia suffruticosa	LOTUS Database	35616633
Phyllanthus oligospermus	LOTUS Database	35616633
Picramnia latifolia	LOTUS Database	35616633
Piper nigrum	LOTUS Database	35616633
Piper umbellatum	LOTUS Database	35616633
Psidium guajava	LOTUS Database	35616633
Psittacanthus cucullaris	LOTUS Database	35616633
Pteridium aquilinum	LOTUS Database	35616633
Pteris multifida	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Robinsonecio gerberifolius	LOTUS Database	35616633
Salvia aethiopis	LOTUS Database	35616633
Saraca asoca	LOTUS Database	35616633
Smilax china	LOTUS Database	35616633
Spiraea formosana	LOTUS Database	35616633
Stenochlaena palustris	LOTUS Database	35616633
Swartzia brachyrachis	LOTUS Database	35616633
Syzygium aromaticum	LOTUS Database	35616633
Taraxacum formosanum	LOTUS Database	35616633
Tetracentron sinense	LOTUS Database	35616633
Verbena brasiliensis	LOTUS Database	35616633
Viguiera decurrens	LOTUS Database	35616633
Viscum coloratum	LOTUS Database	35616633
Withania somnifera	LOTUS Database	35616633
Xylocarpus granatum	LOTUS Database	35616633
Zanthoxylum armatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Steroidal glycoside
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.07	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	70.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154496016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0194305)

MOL for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0194305 ((2r,3r,4s,5s,6s)-2-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)