NP-MRD: Showing NP-Card for Cryptobeilic Acid A (NP0043856)

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Record Information

Version

2.0

Created at

2021-06-22 17:26:03 UTC

Updated at

2026-02-07 12:01:14 UTC

NP-MRD ID

NP0043856

Natural Product DOI

https://doi.org/10.57994/5628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptobeilic Acid A

Description

Hexyl(hydroxy)[?]Carboxylic acid belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Cryptobeilic Acid A is found in Beilschmiedia cryptocaryoides. Cryptobeilic Acid A was first documented in 2013 (PMID: 23320609). Based on a literature review very few articles have been published on hexyl(hydroxy)[?]Carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0043856
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.9696    0.6750   -1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -0.2982   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.3531    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -0.5496    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.9496    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.2776    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    0.0188   -0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1928   -0.8356    0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1746   -1.7757    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -0.9614   -0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3644    0.0845    0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9592    0.4036    1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2646    1.2310    0.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1364    1.6523   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.6654   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.2315    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5128    0.6669   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    1.5715   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    2.8009   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9291    1.1422   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -0.6140   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.6673   -0.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7438   -2.1578    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.5585   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579    0.4545   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    1.7230   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -1.1939   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.5305   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.3231    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.5411    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.0302    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -1.4324    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -1.5139   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.6761    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    0.8427    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.8777   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.2718   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.3465    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -2.1251   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -2.6618    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -0.5000   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -0.2809    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.6436    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    2.0845    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.9732   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    1.9930   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    2.0705    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621    1.0109    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356   -0.9579   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -2.4784   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -3.0622    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 13  7  1  0
 12  8  1  0
 22 10  1  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  1
 12 43  1  1
 13 44  1  1
 14 45  1  0
 15 46  1  0
 16 47  1  1
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
M  END


  Mrv1652306222119262D          

 23 26  0  0  1  0            999 V2000
    3.8700   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7279   -3.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569   -3.0105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9801   -2.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8097   -2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375   -3.2128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1386   -3.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3378   -4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7164   -4.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8942   -4.6634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8028   -3.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0758   -3.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3457   -3.8511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4044   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535   -5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148   -5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076   -5.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3206   -6.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7504   -2.9430    0.0000 O   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
  3  4  1  0  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
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16  8  1  6  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 11 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0043856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC[C@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]2[C@@H]1C=C[C@H]4C(=C[C@@H]3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-2-3-4-5-6-11-12-7-8-13-15(20(22)23)10-17(21)16-9-14(11)18(12)19(13)16/h7-8,10-14,16-19,21H,2-6,9H2,1H3,(H,22,23)/t11-,12-,13+,14+,16+,17+,18-,19+/m1/s1

> <INCHI_KEY>
CFVWGWLCFBEENY-VTUNUVLBSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06905715149791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6R,9R,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.5111331666666663

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.558296145343363

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.505145047416169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0220628662350206

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.31649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,6R,9R,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043856
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.9696    0.6750   -1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -0.2982   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.3531    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -0.5496    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.9496    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.2776    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    0.0188   -0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1928   -0.8356    0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1746   -1.7757    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -0.9614   -0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3644    0.0845    0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9592    0.4036    1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2646    1.2310    0.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1364    1.6523   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.6654   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.2315    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5128    0.6669   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    1.5715   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    2.8009   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9291    1.1422   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -0.6140   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.6673   -0.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7438   -2.1578    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.5585   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579    0.4545   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    1.7230   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -1.1939   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.5305   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.3231    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.5411    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.0302    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -1.4324    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -1.5139   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.6761    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    0.8427    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.8777   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.2718   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.3465    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -2.1251   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -2.6618    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -0.5000   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -0.2809    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.6436    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    2.0845    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.9732   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    1.9930   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    2.0705    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621    1.0109    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356   -0.9579   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -2.4784   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -3.0622    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 13  7  1  0
 12  8  1  0
 22 10  1  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  1
 12 43  1  1
 13 44  1  1
 14 45  1  0
 15 46  1  0
 16 47  1  1
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       7.224  -5.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.558  -4.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.891  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.225  -4.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.559  -5.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.892  -4.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.226  -5.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.763  -5.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.311  -4.714   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.297  -5.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.792  -6.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.164  -8.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.004  -9.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.469  -8.705   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.299  -7.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.941  -6.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.579  -7.189   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.688  -8.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.087  -9.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.374 -10.593   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.854 -11.020   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.265 -11.661   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      21.934  -5.494   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15    8   17                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    NP0043856
HETATM    1  C1  UNL     1       5.970   0.675  -1.998  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.192  -0.298  -1.148  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.910   0.353   0.186  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.133  -0.550   1.107  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.798  -0.950   0.544  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.992   0.278   0.311  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.613   0.019  -0.259  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.193  -0.836   0.660  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.175  -1.776   0.019  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.379  -0.961  -0.324  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.364   0.084   0.796  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.959   0.404   1.077  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.265   1.231   0.049  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.136   1.652  -1.065  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.466   1.665  -1.016  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.177   1.231   0.234  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.513   0.667  -0.079  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.641   1.572  -0.201  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.461   2.801  -0.041  1.00  0.00           O  
HETATM   20  O2  UNL     1      -6.929   1.142  -0.491  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.745  -0.614  -0.254  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.685  -1.667  -0.160  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.744  -2.158   1.153  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.725   0.558  -3.084  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.058   0.455  -1.895  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.790   1.723  -1.750  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.814  -1.194  -0.946  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.256  -0.531  -1.693  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.457   1.323   0.001  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.900   0.541   0.669  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.970  -0.030   2.071  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.761  -1.432   1.325  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.015  -1.514  -0.405  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.328  -1.676   1.218  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.906   0.843   1.251  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.528   0.878  -0.483  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.608  -0.272  -1.329  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.341  -1.346   1.485  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.721  -2.125  -0.951  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.364  -2.662   0.623  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.359  -0.500  -1.317  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.879  -0.281   1.697  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.718   0.644   2.134  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.241   2.084   0.493  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.662   1.973  -1.985  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.037   1.993  -1.888  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.232   2.070   0.956  1.00  0.00           H  
HETATM   48  H25 UNL     1      -7.562   1.011   0.307  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.736  -0.958  -0.478  1.00  0.00           H  
HETATM   50  H27 UNL     1      -3.851  -2.478  -0.892  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.356  -3.062   1.228  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   13   37
CONECT    8    9   12   38
CONECT    9   10   39   40
CONECT   10   11   22   41
CONECT   11   12   16   42
CONECT   12   13   43
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   46
CONECT   16   17   47
CONECT   17   18   21   21
CONECT   18   19   19   20
CONECT   20   48
CONECT   21   22   49
CONECT   22   23   50
CONECT   23   51
END

NP0043856
     RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    5.9696    0.6750   -1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915   -0.2982   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.3531    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -0.5496    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.9496    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.2776    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    0.0188   -0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1928   -0.8356    0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1746   -1.7757    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -0.9614   -0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3644    0.0845    0.7961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9592    0.4036    1.0766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2646    1.2310    0.0487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1364    1.6523   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    1.6654   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.2315    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5128    0.6669   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    1.5715   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    2.8009   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9291    1.1422   -0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -0.6140   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.6673   -0.1600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7438   -2.1578    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.5585   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579    0.4545   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    1.7230   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -1.1939   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560   -0.5305   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.3231    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    0.5411    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.0302    2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -1.4324    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -1.5139   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.6761    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    0.8427    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.8777   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.2718   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -1.3465    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -2.1251   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -2.6618    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -0.5000   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -0.2809    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.6436    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    2.0845    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.9732   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    1.9930   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    2.0705    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621    1.0109    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356   -0.9579   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -2.4784   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -3.0622    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  2  0
 21 22  1  0
 22 23  1  0
 13  7  1  0
 12  8  1  0
 22 10  1  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  6
 11 42  1  1
 12 43  1  1
 13 44  1  1
 14 45  1  0
 15 46  1  0
 16 47  1  1
 20 48  1  0
 21 49  1  0
 22 50  1  6
 23 51  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Hexyl(hydroxy)[?]carboxylate	Generator

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(1S,2S,3R,6R,9R,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

Traditional Name

(1S,2S,3R,6R,9R,10R,11S,12S)-2-hexyl-9-hydroxytetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCC[C@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]2[C@@H]1C=C[C@H]4C(=C[C@@H]3O)C(O)=O

InChI Identifier

InChI=1S/C20H28O3/c1-2-3-4-5-6-11-12-7-8-13-15(20(22)23)10-17(21)16-9-14(11)18(12)19(13)16/h7-8,10-14,16-19,21H,2-6,9H2,1H3,(H,22,23)/t11-,12-,13+,14+,16+,17+,18-,19+/m1/s1

InChI Key

CFVWGWLCFBEENY-VTUNUVLBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, 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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-07	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Beilschmiedia cryptocaryoides		Not Available
Beilschmiedia cryptocaryoides	Linigton's dataset	23320609

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	2.46	ALOGPS
logP	3.51	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.32 m³·mol⁻¹	ChemAxon
Polarizability	37.07 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	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

29417668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71521966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Talontsi FM, Lamshoft M, Bauer JO, Razakarivony AA, Andriamihaja B, Strohmann C, Spiteller M: Antibacterial and antiplasmodial constituents of Beilschmiedia cryptocaryoides. J Nat Prod. 2013 Jan 25;76(1):97-102. doi: 10.1021/np300773x. Epub 2013 Jan 15. [PubMed:23320609 ]
DOI: 10.1021/np300773x
PMID: 23320609

Showing NP-Card for Cryptobeilic Acid A (NP0043856)

MOL for NP0043856 (Cryptobeilic Acid A)

3D MOL for NP0043856 (Cryptobeilic Acid A)

3D SDF for NP0043856 (Cryptobeilic Acid A)

3D-SDF for NP0043856 (Cryptobeilic Acid A)

PDB for NP0043856 (Cryptobeilic Acid A)

3D PDB for NP0043856 (Cryptobeilic Acid A)

SMILES for NP0043856 (Cryptobeilic Acid A)

INCHI for NP0043856 (Cryptobeilic Acid A)

Structure for NP0043856 (Cryptobeilic Acid A)

3D Structure for NP0043856 (Cryptobeilic Acid A)