NP-MRD: Showing NP-Card for 1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone (NP0145998)

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Record Information

Version

2.0

Created at

2022-09-02 01:18:37 UTC

Updated at

2022-09-02 01:18:37 UTC

NP-MRD ID

NP0145998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone

Description

Holamine belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. 1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone is found in Holarrhena curtisii. 1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone was first documented in 2019 (PMID: 31151442). Based on a literature review very few articles have been published on holamine (PMID: 33287388).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.4266    0.0116    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -0.6975   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -1.7469   -0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -0.3057   -0.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6078    1.1459   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195    1.6962   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.5604   -0.9638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1562    0.8858   -0.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6810    1.9348   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.6895   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    0.7570   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    0.6273   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -0.7516    0.0775 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7415   -1.1189   -0.8440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -1.7211    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.3777    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -0.1210    0.7755 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5528    0.6043    2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -0.4047   -0.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1726   -1.5331    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.6520   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -0.3017   -0.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4099    0.2391    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    0.2605    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5005   -0.6523    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    0.9606    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -0.9236   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    1.7459   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    1.1112   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    2.6154   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    1.9511   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521   -0.0905   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    1.2636    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    2.9248   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    2.0380   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    2.3273   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    0.9432   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    1.3904    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -0.7684    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566   -0.3031   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -1.7874   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.5696   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -2.7693    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -1.1459    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -2.2138    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    0.5927    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197    1.6816    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.0909    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -0.6717   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -2.4876    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -1.5308    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -2.3339    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.0201   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.0333    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    1.2967    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -0.3791    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22  4  1  0
 22  7  1  0
 19  8  1  0
 17 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  6
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  8 33  1  1
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  1
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  6
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
M  END


  Mrv1652309022203182D          

 23 26  0  0  1  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0145998

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12,22H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHI_KEY>
GPRZXDPWGLHIQE-QYYVTAPASA-N

> <FORMULA>
C21H33NO

> <MOLECULAR_WEIGHT>
315.501

> <EXACT_MASS>
315.256214687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.435222604224826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2R,5R,10S,11S,14S,15S)-5-amino-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.474476656000001

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.40303880027735

> <JCHEM_PKA_STRONGEST_BASIC>
10.406376484329703

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
95.41419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,5R,10S,11S,14S,15S)-5-amino-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      16.362  -3.071   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    4    7   23                                             
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₃NO

Average Mass

315.5010 Da

Monoisotopic Mass

315.25621 Da

IUPAC Name

1-[(1S,2R,5R,10S,11S,14S,15S)-5-amino-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one

Traditional Name

1-[(1S,2R,5R,10S,11S,14S,15S)-5-amino-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H33NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12,22H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1

InChI Key

GPRZXDPWGLHIQE-QYYVTAPASA-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
Holarrhena curtisii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Pregnane steroids

Alternative Parents

Substituents

20-oxosteroid
Pregnane-skeleton
Pregnane-type alkaloid
Steroidal alkaloid
Oxosteroid
Azasteroid
Delta-5-steroid
Alkaloid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Primary amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.4	ALOGPS
logP	3.47	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	10.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.41 m³·mol⁻¹	ChemAxon
Polarizability	38.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00025020

Chemspider ID

10282396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12310548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Badmus JA, Ekpo OE, Sharma JR, Sibuyi NRS, Meyer M, Hussein AA, Hiss DC: An Insight into the Mechanism of Holamine- and Funtumine-Induced Cell Death in Cancer Cells. Molecules. 2020 Dec 3;25(23):5716. doi: 10.3390/molecules25235716. [PubMed:33287388 ]
Badmus JA, Ekpo OE, Hussein AA, Meyer M, Hiss DC: Cytotoxic and cell cycle arrest properties of two steroidal alkaloids isolated from Holarrhena floribunda (G. Don) T. Durand & Schinz leaves. BMC Complement Altern Med. 2019 May 31;19(1):112. doi: 10.1186/s12906-019-2521-9. [PubMed:31151442 ]
LOTUS database [Link]

Showing NP-Card for 1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone (NP0145998)

MOL for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D MOL for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D SDF for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D-SDF for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

PDB for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D PDB for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

SMILES for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

INCHI for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

Structure for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)

3D Structure for NP0145998 (1-[(1s,3as,3bs,7r,9ar,9bs,11as)-7-amino-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethanone)