NP-MRD: Showing NP-Card for aristoyunnolin A (NP0043334)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:46:17 UTC

Updated at

2021-06-30 00:18:57 UTC

NP-MRD ID

NP0043334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aristoyunnolin A

Provided By

JEOL Database JEOL Logo

Description

Aristoyunnolin A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. aristoyunnolin A is found in Aristolochia yunnanensis. It was first documented in 2013 (Cheng, Z. -B., et al.). Based on a literature review very few articles have been published on Aristoyunnolin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102463D          

 42 44  0  0  0  0            999 V2000
    1.2654   -2.7650    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -2.6965    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.7136    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5977    1.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7750   -2.1992    0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6568   -1.1401   -0.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0839   -0.4872   -1.7393 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2076   -1.5075   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.8318   -2.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2621    0.6179   -2.5188 N   0  3  0  0  0  4  0  0  0  0  0  0
    5.4751    0.4791   -3.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.5888   -1.6337 O   0  5  0  0  0  1  0  0  0  0  0  0
    2.9917    1.5534   -3.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5523    1.2177   -2.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6227    0.0868   -1.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5527   -0.9639   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3922   -2.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3945   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.7118    0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2307    0.5448   -0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2171    1.5573   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.0529    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.5428    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.2492    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -4.1784    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.5208    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.9346    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -2.8644   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -2.8335    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.6214   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.3745    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.0964   -3.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.8326   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -2.4165   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.4618   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.2148   -4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.6339   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    2.1265   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.9161   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.4447    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.9767    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.1618   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  0  0  0  0
  7  8  1  6  0  0  0
 20 19  1  0  0  0  0
  4  2  1  0  0  0  0
 15  7  1  0  0  0  0
 19 18  1  0  0  0  0
  7  6  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  6  0  0  0
  2  1  2  3  0  0  0
 15 20  1  0  0  0  0
  2  3  1  0  0  0  0
 16 18  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  2  0  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 27  1  1  0  0  0
 20 41  1  1  0  0  0
 19 40  1  1  0  0  0
  9 35  1  1  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 21 42  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.2654   -2.7650    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -2.6965    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.7136    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5977    1.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7750   -2.1992    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -1.1401   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -0.4872   -1.7393 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2076   -1.5075   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.8318   -2.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2621    0.6179   -2.5188 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4751    0.4791   -3.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.5888   -1.6337 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9917    1.5534   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    1.2177   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.0868   -1.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5527   -0.9639   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3922   -2.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3945   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.7118    0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2307    0.5448   -0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2171    1.5573   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.0529    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.5428    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.2492    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -4.1784    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.5208    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.9346    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -2.8644   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -2.8335    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.6214   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.3745    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.0964   -3.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.8326   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -2.4165   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.4618   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.2148   -4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.6339   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    2.1265   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.9161   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.4447    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.9767    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.1618   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  0
  7  8  1  6
 20 19  1  0
  4  2  1  0
 15  7  1  0
 19 18  1  0
  7  6  1  0
 20 21  1  0
  5  4  1  0
 15 16  1  6
  2  1  2  3
 15 20  1  0
  2  3  1  0
 16 18  1  0
  6  5  1  0
 16 17  2  0
  7  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 27  1  1
 20 41  1  1
 19 40  1  1
  9 35  1  1
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 21 42  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
M  CHG  2  10   1  12  -1
M  END


  Mrv1652306212102463D          

 42 44  0  0  0  0            999 V2000
    1.2654   -2.7650    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -2.6965    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.7136    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5977    1.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7750   -2.1992    0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6568   -1.1401   -0.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0839   -0.4872   -1.7393 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2076   -1.5075   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.8318   -2.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2621    0.6179   -2.5188 N   0  3  0  0  0  4  0  0  0  0  0  0
    5.4751    0.4791   -3.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.5888   -1.6337 O   0  5  0  0  0  1  0  0  0  0  0  0
    2.9917    1.5534   -3.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5523    1.2177   -2.6854 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6227    0.0868   -1.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5527   -0.9639   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3922   -2.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3945   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.7118    0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2307    0.5448   -0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2171    1.5573   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.0529    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.5428    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.2492    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -4.1784    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.5208    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.9346    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -2.8644   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -2.8335    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.6214   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.3745    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.0964   -3.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.8326   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -2.4165   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.4618   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.2148   -4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.6339   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    2.1265   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.9161   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.4447    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.9767    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.1618   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  0  0  0  0
  7  8  1  6  0  0  0
 20 19  1  0  0  0  0
  4  2  1  0  0  0  0
 15  7  1  0  0  0  0
 19 18  1  0  0  0  0
  7  6  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  6  0  0  0
  2  1  2  3  0  0  0
 15 20  1  0  0  0  0
  2  3  1  0  0  0  0
 16 18  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  2  0  0  0  0
  7  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  4 27  1  1  0  0  0
 20 41  1  1  0  0  0
 19 40  1  1  0  0  0
  9 35  1  1  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 21 42  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
NP0043334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])OC(=O)[C@@]11C([H])([H])C([H])([H])[C@]([H])([N+]([O-])=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO5/c1-8(2)9-4-6-14(3)10(16(19)20)5-7-15(14)12(17)11(9)21-13(15)18/h9-12,17H,1,4-7H2,2-3H3/t9-,10+,11+,12+,14-,15-/m1/s1

> <INCHI_KEY>
SGPNKIWFJILCCC-YRLDTQBMSA-N

> <FORMULA>
C15H21NO5

> <MOLECULAR_WEIGHT>
295.335

> <EXACT_MASS>
295.14197278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.571947154213365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1R,4S,5S,8R,9S,12R)-12-hydroxy-5-methyl-11-oxo-8-(prop-1-en-2-yl)-10-oxatricyclo[7.2.1.0^{1,5}]dodecan-4-yl]nitro}-lambda1-oxidanyl

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.8829203209999998

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.442903893622454

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.044127143865126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4828514702521582

> <JCHEM_POLAR_SURFACE_AREA>
89.67

> <JCHEM_REFRACTIVITY>
72.3915

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4S,5S,8R,9S,12R)-12-hydroxy-5-methyl-11-oxo-8-(prop-1-en-2-yl)-10-oxatricyclo[7.2.1.0^{1,5}]dodecan-4-ylnitro]-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.2654   -2.7650    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -2.6965    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.7136    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5977    1.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7750   -2.1992    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -1.1401   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -0.4872   -1.7393 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2076   -1.5075   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.8318   -2.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2621    0.6179   -2.5188 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4751    0.4791   -3.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.5888   -1.6337 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9917    1.5534   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    1.2177   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.0868   -1.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5527   -0.9639   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3922   -2.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3945   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.7118    0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2307    0.5448   -0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2171    1.5573   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.0529    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.5428    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.2492    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -4.1784    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.5208    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.9346    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -2.8644   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -2.8335    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.6214   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.3745    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.0964   -3.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.8326   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -2.4165   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.4618   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.2148   -4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.6339   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    2.1265   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.9161   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.4447    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.9767    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.1618   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  0
  7  8  1  6
 20 19  1  0
  4  2  1  0
 15  7  1  0
 19 18  1  0
  7  6  1  0
 20 21  1  0
  5  4  1  0
 15 16  1  6
  2  1  2  3
 15 20  1  0
  2  3  1  0
 16 18  1  0
  6  5  1  0
 16 17  2  0
  7  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 27  1  1
 20 41  1  1
 19 40  1  1
  9 35  1  1
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 21 42  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
M  CHG  2  10   1  12  -1
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.265  -2.765   3.313  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.054  -2.696   1.986  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.176  -3.714   1.304  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.705  -1.598   1.142  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.775  -2.199   0.212  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.657  -1.140  -0.455  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.084  -0.487  -1.739  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.208  -1.508  -2.905  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.845   0.832  -2.053  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.262   0.618  -2.519  0.00  0.00           N+1
HETATM   11  O   UNK     0       5.475   0.479  -3.729  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.127   0.589  -1.634  0.00  0.00           O-1
HETATM   13  C   UNK     0       2.992   1.553  -3.083  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.552   1.218  -2.685  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.623   0.087  -1.623  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.553  -0.964  -1.852  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.184  -1.392  -2.933  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.038  -1.395  -0.666  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.658  -0.712   0.435  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.231   0.545  -0.210  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.217   1.557  -0.246  0.00  0.00           O+0
HETATM   22  H   UNK     0       1.898  -2.053   3.834  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.812  -3.543   3.921  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.746  -3.249   0.942  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.694  -4.178   0.461  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.116  -4.521   1.986  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.234  -0.935   1.843  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.331  -2.864  -0.535  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.435  -2.833   0.820  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.611  -1.621  -0.709  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.919  -0.375   0.286  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.859  -1.096  -3.857  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.244  -1.833  -3.046  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.629  -2.417  -2.713  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.924   1.462  -1.156  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.169   1.215  -4.110  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.172   2.634  -3.070  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.067   2.127  -2.318  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.992   0.916  -3.578  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.138  -0.445   1.142  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.058   0.977   0.359  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.631   1.162  -0.523  0.00  0.00           H+0
CONECT    1    2   22   23                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   24   25   26                                             
CONECT    4   19    2    5   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    7    5   30   31                                             
CONECT    7    8   15    6    9                                             
CONECT    8    7   32   33   34                                             
CONECT    9    7   13   10   35                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   36   37                                             
CONECT   14   13   15   38   39                                             
CONECT   15    7   16   20   14                                             
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   19   16                                                       
CONECT   19    4   20   18   40                                             
CONECT   20   19   21   15   41                                             
CONECT   21   20   42                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

RDKit          3D

42 44  0  0  0  0  0  0  0  0999 V2000
    1.2654   -2.7650    3.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -2.6965    1.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.7136    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5977    1.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7750   -2.1992    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -1.1401   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839   -0.4872   -1.7393 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2076   -1.5075   -2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.8318   -2.0531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2621    0.6179   -2.5188 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4751    0.4791   -3.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.5888   -1.6337 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9917    1.5534   -3.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    1.2177   -2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.0868   -1.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5527   -0.9639   -1.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -1.3922   -2.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3945   -0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.7118    0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2307    0.5448   -0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2171    1.5573   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.0529    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.5428    3.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -3.2492    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -4.1784    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.5208    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -0.9346    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -2.8644   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -2.8335    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113   -1.6214   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.3745    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.0964   -3.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -1.8326   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -2.4165   -2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.4618   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.2148   -4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.6339   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    2.1265   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    0.9161   -3.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -0.4447    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    0.9767    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.1618   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  0
  7  8  1  6
 20 19  1  0
  4  2  1  0
 15  7  1  0
 19 18  1  0
  7  6  1  0
 20 21  1  0
  5  4  1  0
 15 16  1  6
  2  1  2  3
 15 20  1  0
  2  3  1  0
 16 18  1  0
  6  5  1  0
 16 17  2  0
  7  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 27  1  1
 20 41  1  1
 19 40  1  1
  9 35  1  1
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 21 42  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
M  CHG  2  10   1  12  -1
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁NO₅

Average Mass

295.3350 Da

Monoisotopic Mass

295.14197 Da

IUPAC Name

{[(1R,4S,5S,8R,9S,12R)-12-hydroxy-5-methyl-11-oxo-8-(prop-1-en-2-yl)-10-oxatricyclo[7.2.1.0^{1,5}]dodecan-4-yl]nitro}-lambda1-oxidanyl

Traditional Name

[(1R,4S,5S,8R,9S,12R)-12-hydroxy-5-methyl-11-oxo-8-(prop-1-en-2-yl)-10-oxatricyclo[7.2.1.0^{1,5}]dodecan-4-ylnitro]-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]2([H])OC(=O)[C@@]11C([H])([H])C([H])([H])[C@]([H])([N+]([O-])=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H21NO5/c1-8(2)9-4-6-14(3)10(16(19)20)5-7-15(14)12(17)11(9)21-13(15)18/h9-12,17H,1,4-7H2,2-3H3/t9-,10+,11+,12+,14-,15-/m1/s1

InChI Key

SGPNKIWFJILCCC-YRLDTQBMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aristolochia yunnanensis	JEOL database	Cheng, Z. -B., et al, J. Nat. Prod. 76, 664 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
C-nitro compound
Secondary alcohol
Organic nitro compound
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxoazanium
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
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	1.45	ALOGPS
logP	1.88	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.39 m³·mol⁻¹	ChemAxon
Polarizability	29.57 Å³	ChemAxon
Number of Rings	3	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

Not Available

Chemspider ID

29416493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng, Z. -B., et al. (2013). Cheng, Z. -B., et al, J. Nat. Prod. 76, 664 (2013). J. Nat. Prod..

Showing NP-Card for aristoyunnolin A (NP0043334)

MOL for NP0043334 (aristoyunnolin A)

3D MOL for NP0043334 (aristoyunnolin A)

3D SDF for NP0043334 (aristoyunnolin A)

3D-SDF for NP0043334 (aristoyunnolin A)

PDB for NP0043334 (aristoyunnolin A)

3D PDB for NP0043334 (aristoyunnolin A)

SMILES for NP0043334 (aristoyunnolin A)

INCHI for NP0043334 (aristoyunnolin A)

Structure for NP0043334 (aristoyunnolin A)

3D Structure for NP0043334 (aristoyunnolin A)