NP-MRD: Showing NP-Card for Farnesirane B (NP0086358)

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Record Information

Version

2.0

Created at

2022-04-29 06:39:53 UTC

Updated at

2022-04-29 06:39:53 UTC

NP-MRD ID

NP0086358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Farnesirane B

Description

Farnesirane B is found in Acacia farnesiana . Based on a literature review very few articles have been published on (1S,2R,7R,9S,11S)-9-hydroxy-2,6,6-trimethyl-10,14-dioxatetracyclo[9.8.0.0²,⁷.0¹²,¹⁷]Nonadec-12(17)-en-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208392D          

 27 30  0  0  1  0            999 V2000
    5.7072   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -0.1669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6611   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -0.7356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1504   -1.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -2.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8651   -2.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.9888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4973   -1.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -0.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4642    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6413    0.7057    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    0.2737   -0.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8395    1.1387   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -1.1588   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -1.6847   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -1.9025   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -0.6586    0.0707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8859   -0.9925    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.4842   -0.2595 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3253   -1.7646    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -1.9610   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.6490   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.5174   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    1.7181   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.8646   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    1.4907   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    0.5535   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.7495   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    0.6317    0.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0369    1.8894    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    2.3027   -0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1565    3.7126   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    1.7709    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    0.4836   -0.3214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4702    1.4677    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    1.1716    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.1608    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    0.6875   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    1.3623   -2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.1368   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5490   -1.1620   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -1.7868    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388   -0.9922   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -2.6437   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -2.7669   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.2336   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.3065    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -2.0508    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081   -1.0162    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795   -0.5514   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -1.5490    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6516    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -2.3701   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -2.6577    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    0.9702    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    0.3785   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717   -1.3195    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559   -1.3076   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    0.4121    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    2.0735   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    4.0780    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    1.6270    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    2.4744    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.6389   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24  2  1  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
 19  9  1  0
  7 24  1  0
  7  9  1  0
 18 12  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  1
 21 50  1  6
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 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
  8 37  1  0
  8 38  1  0
  8 39  1  0
M  END


  Mrv1652304292208392D          

 27 30  0  0  1  0            999 V2000
    5.7072   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9009   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8859   -0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -0.1669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6611   -0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -0.7356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1504   -1.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -2.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8651   -2.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.9888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4973   -1.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -0.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4642    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=C(C(=O)OCC3)[C@@]1([H])O[C@H](O)C[C@]1([H])C(C)(C)CCC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-19(2)8-4-9-20(3)13-6-5-12-7-10-23-18(22)16(12)17(13)24-15(21)11-14(19)20/h13-15,17,21H,4-11H2,1-3H3/t13-,14-,15+,17+,20+/m1/s1

> <INCHI_KEY>
OJNDJHPIDCHGOO-FWBKQUHXSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68402584764824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7R,9S,11S)-9-hydroxy-2,6,6-trimethyl-10,14-dioxatetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadec-12(17)-en-13-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.376130240666667

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.447865411136267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.915103669168997

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
91.3861

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,9S,11S)-9-hydroxy-2,6,6-trimethyl-10,14-dioxatetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadec-12(17)-en-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      10.653  -3.496   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.015  -1.999   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.492  -1.564   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.854  -0.067   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.738   0.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.899  -0.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.261   0.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.145   1.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.668   1.185   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.307  -0.311   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       6.834  -1.777   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       8.422  -1.373   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       9.614  -2.348   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0       8.288  -2.907   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.005  -3.759   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.215  -5.284   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.539  -3.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.994  -1.846   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       6.528  -1.980   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       5.781  -0.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.467   0.857   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.028   0.821   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.488   0.841   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.701  -0.483   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.454  -1.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.138  -2.626   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.381  -3.365   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2    7   12                                                  
CONECT    7    6    5    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   20                                             
CONECT   11   10                                                            
CONECT   12   10    6   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   10   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(1S,2R,7R,9S,11S)-9-hydroxy-2,6,6-trimethyl-10,14-dioxatetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadec-12(17)-en-13-one

Traditional Name

(1S,2R,7R,9S,11S)-9-hydroxy-2,6,6-trimethyl-10,14-dioxatetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadec-12(17)-en-13-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3=C(C(=O)OCC3)[C@@]1([H])O[C@H](O)C[C@]1([H])C(C)(C)CCC[C@@]21C

InChI Identifier

InChI=1S/C20H30O4/c1-19(2)8-4-9-20(3)13-6-5-12-7-10-23-18(22)16(12)17(13)24-15(21)11-14(19)20/h13-15,17,21H,4-11H2,1-3H3/t13-,14-,15+,17+,20+/m1/s1

InChI Key

OJNDJHPIDCHGOO-FWBKQUHXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acacia farnesiana	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.71	ALOGPS
logP	3.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	91.39 m³·mol⁻¹	ChemAxon
Polarizability	37.68 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

C00056579

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163183925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Farnesirane B (NP0086358)

MOL for NP0086358 (Farnesirane B)

3D MOL for NP0086358 (Farnesirane B)

3D SDF for NP0086358 (Farnesirane B)

3D-SDF for NP0086358 (Farnesirane B)

PDB for NP0086358 (Farnesirane B)

3D PDB for NP0086358 (Farnesirane B)

SMILES for NP0086358 (Farnesirane B)

INCHI for NP0086358 (Farnesirane B)

Structure for NP0086358 (Farnesirane B)

3D Structure for NP0086358 (Farnesirane B)