NP-MRD: Showing NP-Card for 3-Acetyl-15-veratroylgermine (NP0069477)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 14:49:28 UTC

Updated at

2022-04-28 14:49:28 UTC

NP-MRD ID

NP0069477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Acetyl-15-veratroylgermine

Description

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-13-yl 3,4-dimethoxybenzoate belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. 3-Acetyl-15-veratroylgermine is found in Veratrum album ssp.lobelianum . Based on a literature review very few articles have been published on (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-13-yl 3,4-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216492D          

 51 58  0  0  1  0            999 V2000
    0.7019    0.8423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2789    0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.6109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4565    0.1598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0167   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5688    1.1736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    2.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917    1.6958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7217    1.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0987    1.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4883    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3697    1.7314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9927    2.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1687    2.5057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7917    3.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    3.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    6.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    6.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    6.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    7.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    5.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    6.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    3.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.6909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5707    0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1237    0.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.5106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7717    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    2.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    3.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 15 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 38 41  1  6  0  0  0
 33 42  1  6  0  0  0
 33 43  1  1  0  0  0
 12 44  1  1  0  0  0
 10 45  1  1  0  0  0
  7 46  1  6  0  0  0
  4 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  3 51  1  1  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
    7.9752    5.6105    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835    4.4541    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440    3.8335    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    4.3466   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    3.7074   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    2.5775   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    1.9449   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.4063   -2.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.8219   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.1416   -1.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4978   -1.2384   -1.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9824   -1.4892   -2.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -2.2394   -0.5161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5441   -2.1332   -0.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1281   -3.1151    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -4.4465    0.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -5.4584    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -6.7918    0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9809   -6.9025   -0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853   -6.8822   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -5.8689    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079   -4.4772    0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3033   -3.6700   -0.8553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7174   -3.9252   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -3.9921   -1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -0.7808   -0.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8913   -0.1053   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    1.1848   -0.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8041    1.0655    0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    2.2435    0.9464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4557    2.6601    2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    2.0712    0.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7961    2.8590    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7959    2.3386    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    3.2115    2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9493    1.1009    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    2.4309   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    2.0246   -1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    2.3330   -1.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7456    2.9528   -2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074    3.2625    0.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5118    3.6480    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    2.4715    0.9897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9258    1.9351    2.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    1.5330   -0.1479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1066    0.2436    0.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7392    0.1236    1.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.0721    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8159    2.7043    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    2.2099    2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.0450    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    5.4458   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0189    5.7868    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450    6.4970    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    5.2448   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    4.1338   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    0.7165   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.2891   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -0.6317   -3.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.0404    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -2.4356   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -2.7904    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -3.1055    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -5.4237    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -5.2923    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -7.6122    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -7.3534   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -5.8652   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -7.4569   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -6.7615   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -7.8890   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -6.0366   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -6.1474    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422   -3.9252    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -4.9506   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -3.2381   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -3.8414   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -4.3912   -1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.7619    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.0729   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -0.6766   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    2.8479    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    0.9980    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    4.0241    3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4089    3.6753    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    2.6156    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    3.4961   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043    1.8540   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705    2.5743   -2.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    0.9490   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    3.4720   -2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    3.7643   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    2.2106   -2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    4.1270   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    4.1292    1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    4.4288    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    2.9127    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    1.6936    2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    2.1015   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    0.5996    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    1.2028    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    0.2409    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7213    0.7513    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388    1.2966    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 49  2  0
 49 50  1  0
 50 51  1  0
 49 48  1  0
 48  6  2  0
  6  5  1  0
  5  4  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
 14 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  1  1
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  1
 41 39  1  0
 39 40  1  6
 39 38  1  0
 38 37  1  0
 37 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
  4  3  1  0
 46 10  1  0
 23 13  1  0
 46 26  1  0
 22 16  1  0
 45 28  1  0
 39 28  1  0
 32 30  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 51102  1  0
 51103  1  0
 51104  1  0
 48101  1  0
  5 56  1  0
  4 55  1  0
 10 57  1  6
 11 58  1  6
 12 59  1  0
 13 60  1  1
 14 61  1  6
 15 62  1  0
 15 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  1
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 24 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  1
 27 80  1  0
 27 81  1  0
 31 82  1  0
 41 94  1  6
 42 95  1  0
 42 96  1  0
 43 97  1  1
 44 98  1  0
 45 99  1  6
 47100  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 38 89  1  0
 38 90  1  0
 37 87  1  0
 37 88  1  0
 32 83  1  6
 35 84  1  0
 35 85  1  0
 35 86  1  0
M  END


  Mrv1652304282216492D          

 51 58  0  0  1  0            999 V2000
    0.7019    0.8423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2789    0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.6109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4565    0.1598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0167   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5688    1.1736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5319    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    2.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8917    1.6958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7217    1.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0987    1.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4883    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3697    1.7314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9927    2.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1687    2.5057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7917    3.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    3.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    6.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    6.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    6.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    7.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    5.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    6.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    3.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    1.6909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5707    0.9571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1237    0.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247   -0.5106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7717    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    2.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    3.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 15 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 38 41  1  6  0  0  0
 33 42  1  6  0  0  0
 33 43  1  1  0  0  0
 12 44  1  1  0  0  0
 10 45  1  1  0  0  0
  7 46  1  6  0  0  0
  4 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  3 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0069477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](C[C@@H](O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H53NO12/c1-18-7-10-27-35(4,44)29-21(17-39(27)16-18)22-15-36-31(23(41)14-26-34(36,3)12-11-28(49-19(2)40)38(26,46)51-36)37(22,45)32(30(29)42)50-33(43)20-8-9-24(47-5)25(13-20)48-6/h8-9,13,18,21-23,26-32,41-42,44-46H,7,10-12,14-17H2,1-6H3/t18-,21-,22-,23+,26-,27-,28-,29+,30+,31+,32-,34-,35+,36+,37-,38-/m0/s1

> <INCHI_KEY>
XDIMRNPHPPXRMV-UZVZBIAGSA-N

> <FORMULA>
C38H53NO12

> <MOLECULAR_WEIGHT>
715.837

> <EXACT_MASS>
715.356776151

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.54871316645678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.1146495370000005

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.01809512289335

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.883687123503089

> <JCHEM_PKA_STRONGEST_BASIC>
7.971228442156875

> <JCHEM_POLAR_SURFACE_AREA>
184.67999999999998

> <JCHEM_REFRACTIVITY>
179.87830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-13-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.310   1.572   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.521   0.166   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.343   1.140   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.719   0.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.898  -1.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.363  -0.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.022   0.766   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.062   2.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.993   3.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.464   4.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.664   3.165   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.214   3.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.918   2.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.778   0.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.456   1.938   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.290   3.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.586   4.602   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.048   4.677   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.345   6.047   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.179   7.341   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.717   7.266   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.475   8.711   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.937   8.787   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.234  10.157   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.068  11.451   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.606  11.375   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.310  10.006   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.364  12.821   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.199  14.115   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.305  10.232   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.008  11.602   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.421   5.896   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.828   3.156   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.532   1.787   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.698   0.492   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.159   0.568   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.401  -0.878   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.939  -0.953   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.774   0.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.070   1.711   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.643  -2.323   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.957   4.691   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.173   3.908   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.384   4.680   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.770   5.677   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.234  -0.125   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.216   0.658   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.277  -0.458   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.840  -1.935   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.774  -0.098   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.395   2.679   0.000  0.00  0.00           O+0
CONECT    1    2    7   11   14                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8   51                                             
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1    8   46                                             
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10    1   12                                                  
CONECT   12   11   13   18   44                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    1                                                       
CONECT   15   13   16   36                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30                                                            
CONECT   32   17                                                            
CONECT   33   16   34   42   43                                             
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   15                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   34                                                       
CONECT   41   38                                                            
CONECT   42   33                                                            
CONECT   43   33                                                            
CONECT   44   12                                                            
CONECT   45   10                                                            
CONECT   46    7                                                            
CONECT   47    4   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    3                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-22-(Acetyloxy)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-13-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₈H₅₃NO₁₂

Average Mass

715.8370 Da

Monoisotopic Mass

715.35678 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H](C[C@@H](O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(C)=O

InChI Identifier

InChI=1S/C38H53NO12/c1-18-7-10-27-35(4,44)29-21(17-39(27)16-18)22-15-36-31(23(41)14-26-34(36,3)12-11-28(49-19(2)40)38(26,46)51-36)37(22,45)32(30(29)42)50-33(43)20-8-9-24(47-5)25(13-20)48-6/h8-9,13,18,21-23,26-32,41-42,44-46H,7,10-12,14-17H2,1-6H3/t18-,21-,22-,23+,26-,27-,28-,29+,30+,31+,32-,34-,35+,36+,37-,38-/m0/s1

InChI Key

XDIMRNPHPPXRMV-UZVZBIAGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Veratrum album ssp.lobelianum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Azasteroid
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
O-dimethoxybenzene
Dimethoxybenzene
Quinolizidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Oxepane
Alkyl aryl ether
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.77	ALOGPS
logP	1.11	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.88 m³·mol⁻¹	ChemAxon
Polarizability	76.55 Å³	ChemAxon
Number of Rings	8	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

162885772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-Acetyl-15-veratroylgermine (NP0069477)

MOL for NP0069477 (3-Acetyl-15-veratroylgermine)

3D MOL for NP0069477 (3-Acetyl-15-veratroylgermine)

3D SDF for NP0069477 (3-Acetyl-15-veratroylgermine)

3D-SDF for NP0069477 (3-Acetyl-15-veratroylgermine)

PDB for NP0069477 (3-Acetyl-15-veratroylgermine)

3D PDB for NP0069477 (3-Acetyl-15-veratroylgermine)

SMILES for NP0069477 (3-Acetyl-15-veratroylgermine)

INCHI for NP0069477 (3-Acetyl-15-veratroylgermine)

Structure for NP0069477 (3-Acetyl-15-veratroylgermine)

3D Structure for NP0069477 (3-Acetyl-15-veratroylgermine)