NP-MRD: Showing NP-Card for 11-Hydroxyhumantenine (NP0138021)

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Record Information

Version

2.0

Created at

2022-05-31 16:43:28 UTC

Updated at

2022-05-31 16:43:28 UTC

NP-MRD ID

NP0138021

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Hydroxyhumantenine

Description

11-Hydroxyhumantenine belongs to the class of organic compounds known as gelsemium alkaloids. These are alkaloids with a structure that is based on the tetracyclic gelsemium skeleton. These alkaloids contain an oxindole function and a cage-like, hydroaromatic residue which is believed to arise from an intermediate related to anhydrovobasinediol by formation of a 6,20 bond and rearrangement to an oxindole. The major alkaloids in this group are related to Gelsemine; however, a smaller group, characterized by Gelsedine, lack the 6,20 bond, and have also lost C-21. Based on a literature review very few articles have been published on 11-Hydroxyhumantenine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218432D          

 28 32  0  0  0  0            999 V2000
    2.6258    0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    2.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    3.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    3.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    1.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  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  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  END

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
    5.3003    0.1334    1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -0.7996    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861   -0.4312    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    1.0118   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    1.5032   -0.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421    2.3512   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    0.4761   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3475    0.6265   -0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -0.4817    0.2803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1771    0.1481    1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    0.3193    2.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.5359    1.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167    1.3247    2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    2.6153    2.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -0.0226    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -0.0116    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0800   -0.6786   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167   -0.6752   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -1.3905   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -1.4030   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -0.7276   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -1.7155    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1947   -1.7598    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -1.4769   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6053   -0.6991   -1.2208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6008   -1.5542   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -2.2581   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016   -0.3368    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.1151    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    0.1957    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -1.8379    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    1.5693    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    1.2904   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    2.0428   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    2.5773   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    3.3667   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609    0.3296    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    1.5919   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.5408   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590    3.3400    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    2.9833    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148    2.5465    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    0.5574    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653   -0.1434   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809   -1.9420   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -1.9888   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -2.4536    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.8644    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -1.2910    1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -2.3781   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.4488   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -2.3210   -2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.0012   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 10  1  1
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 21  2  0
 21 20  1  0
 20 19  2  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 24  3  1  0
 16 15  1  0
 25  7  1  0
 21  9  1  0
 27 22  1  0
  2 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  1
  8 38  1  0
  8 39  1  0
 22 47  1  1
 23 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  6
 26 52  1  0
 26 53  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 20 46  1  0
 19 45  1  0
 18 44  1  0
 16 43  1  0
M  END


  Mrv1652305312218432D          

 28 32  0  0  0  0            999 V2000
    2.6258    0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    0.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    2.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    2.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    3.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    3.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    1.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  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  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C1\CN(C)C2CC3(C4CC1C2CO4)C(=O)N(OC)C1=C3C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+

> <INCHI_KEY>
VYZFRSLZSBLYIC-UUILKARUSA-N

> <FORMULA>
C21H26N2O4

> <MOLECULAR_WEIGHT>
370.449

> <EXACT_MASS>
370.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.790347326581546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7'Z)-7'-ethylidene-6-hydroxy-1-methoxy-5'-methyl-1,2-dihydro-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^{4,9}]dodecane]-2-one

> <JCHEM_LOGP>
1.067708048323238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.70198674652911

> <JCHEM_PKA_STRONGEST_BASIC>
9.315199968698456

> <JCHEM_POLAR_SURFACE_AREA>
62.24000000000001

> <JCHEM_REFRACTIVITY>
102.075

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(7'Z)-7'-ethylidene-6-hydroxy-1-methoxy-5'-methyl-11'-oxa-5'-azaspiro[indole-3,2'-tricyclo[6.3.1.0^{4,9}]dodecane]-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       4.902   0.276   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.846  -0.845   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.289  -2.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.347  -0.492   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.967  -1.288   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.155   0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.277   0.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.122   0.610   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.569   1.475   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.340   3.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.770   3.432   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.125   2.246   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.313   1.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.149   1.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.527   3.155   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.627   4.285   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.235   4.551   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.930   5.369   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       4.663   5.126   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       5.038   6.619   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.519   7.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.652   3.945   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.834   2.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.555   1.279   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.094   1.223   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.912   2.528   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.451   2.472   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.191   3.889   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17   23                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    4   14                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   28                                                  
CONECT   23   22   10   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆N₂O₄

Average Mass

370.4490 Da

Monoisotopic Mass

370.18926 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

122590-04-9

SMILES

[H]\C(C)=C1\CN(C)C2CC3(C4CC1C2CO4)C(=O)N(OC)C1=C3C=CC(O)=C1

InChI Identifier

InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+

InChI Key

VYZFRSLZSBLYIC-UUILKARUSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gelsemium alkaloids. These are alkaloids with a structure that is based on the tetracyclic gelsemium skeleton. These alkaloids contain an oxindole function and a cage-like, hydroaromatic residue which is believed to arise from an intermediate related to anhydrovobasinediol by formation of a 6,20 bond and rearrangement to an oxindole. The major alkaloids in this group are related to Gelsemine; however, a smaller group, characterized by Gelsedine, lack the 6,20 bond, and have also lost C-21.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Gelsemium alkaloids

Sub Class

Not Available

Direct Parent

Gelsemium alkaloids

Alternative Parents

Substituents

Gelsemium skeleton
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Phenol
Aralkylamine
Oxane
Piperidine
Benzenoid
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050626

Chemspider ID

4476836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318224

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 11-Hydroxyhumantenine (NP0138021)

MOL for NP0138021 (11-Hydroxyhumantenine)

3D MOL for NP0138021 (11-Hydroxyhumantenine)

3D SDF for NP0138021 (11-Hydroxyhumantenine)

3D-SDF for NP0138021 (11-Hydroxyhumantenine)

PDB for NP0138021 (11-Hydroxyhumantenine)

3D PDB for NP0138021 (11-Hydroxyhumantenine)

SMILES for NP0138021 (11-Hydroxyhumantenine)

INCHI for NP0138021 (11-Hydroxyhumantenine)

Structure for NP0138021 (11-Hydroxyhumantenine)

3D Structure for NP0138021 (11-Hydroxyhumantenine)