NP-MRD: Showing NP-Card for Berkeleyone C (NP0010304)

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Record Information

Version

2.0

Created at

2021-01-05 19:52:07 UTC

Updated at

2021-07-15 17:05:43 UTC

NP-MRD ID

NP0010304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Berkeleyone C

Provided By

NPAtlas

Description

Berkeleyone C belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Berkeleyone C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Berkeleyone C is found in Penicillium and Talaromyces ruber. Based on a literature review very few articles have been published on berkeleyone C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

 67 69  0  0  0  0            999 V2000
    3.4713   -1.3709   -2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -1.8004   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -3.3342   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.1101   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4548   -0.1900    1.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4389    1.8083   -0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242107373D          

 67 69  0  0  0  0            999 V2000
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   -0.4069    0.6130    2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.4689   -0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    1.8083   -0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9531    1.6464   -0.5824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5622    2.9878   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.9712    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.5719    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -0.4126    0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6039   -0.9985    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.2038    2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -1.3761    3.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -1.9369    4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -1.1928   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -2.3614   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.5696   -1.5919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6410   -1.4473   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -0.3878   -1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.7545   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    1.1310   -2.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.3138   -0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2862    0.6378    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.2915   -1.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7886    1.3952   -0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4405    2.3485   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.9067   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983    2.6069   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1134   -2.1009   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -3.8238   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -3.5594   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -3.7074   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6483   -1.6397    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -2.3186    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.6129    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.0609    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.9124    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.1824   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    2.5488    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    2.1696   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    3.6877   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    3.3601   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.8810   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    1.0902    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    2.5601    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -3.0468    4.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -1.6280    5.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -1.5468    4.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -2.0601   -2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.8467   -3.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -2.1697   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.5235   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.3145    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    1.7088    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.0936    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.1865   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    2.3584   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    0.5277   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    1.9600    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    2.1735   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  3  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 27  4  1  0  0  0  0
 15  7  1  0  0  0  0
 25 11  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
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  9 45  1  6  0  0  0
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 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C(=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]1(C(=O)[C@](O[H])(C(=O)[C@]2(C(=O)OC([H])([H])[H])C1=C([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,17,32H,1,3,10-13H2,2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1

> <INCHI_KEY>
HBZLILHFZMWEGE-QFRJCEMRSA-N

> <FORMULA>
C26H34O7

> <MOLECULAR_WEIGHT>
458.551

> <EXACT_MASS>
458.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.28585429710968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-(methoxycarbonyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-(prop-1-en-2-yl)tricyclo[7.3.1.0^{2,7}]tridec-4-en-6-yl]propanoic acid

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.7151622786666647

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.482263401068343

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.199196799566145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.337457998280818

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
121.94319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-(methoxycarbonyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-(prop-1-en-2-yl)tricyclo[7.3.1.0^{2,7}]tridec-4-en-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
    3.4713   -1.3709   -2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -1.8004   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -3.3342   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.1101   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -1.9501    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -1.5082    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.1900    1.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4069    0.6130    2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.4689   -0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    1.8083   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.6464   -0.5824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5622    2.9878   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.9712    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.5719    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -0.4126    0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6039   -0.9985    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.2038    2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -1.3761    3.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -1.9369    4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -1.1928   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -2.3614   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.5696   -1.5919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6410   -1.4473   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -0.3878   -1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.7545   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515    1.1310   -2.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.3138   -0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2862    0.6378    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.2915   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    1.3952   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    2.3485   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.9067   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983    2.6069   -1.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.3858   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -2.1009   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945   -3.8238   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -3.5594   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -3.7074   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -3.0166    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -1.6397    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -2.3186    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.6129    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.0609    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.9124    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.1824   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    2.5488    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    2.1696   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    3.6877   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    3.3601   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.8810   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    1.0902    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    2.5601    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -3.0468    4.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -1.6280    5.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -1.5468    4.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -2.0601   -2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.8467   -3.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -2.1697   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.5235   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.3145    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    1.7088    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.0936    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.1865   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    2.3584   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    0.5277   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    1.9600    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    2.1735   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  1  1
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 27  4  1  0
 15  7  1  0
 25 11  1  0
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  8 42  1  0
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 19 53  1  0
 19 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 33 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.471  -1.371  -2.313  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.699  -1.800  -1.355  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.830  -3.334  -1.200  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.863  -1.110  -0.463  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.127  -1.950   0.377  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.176  -1.508   1.386  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.455  -0.190   1.157  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.407   0.613   2.412  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.138   0.469  -0.067  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.439   1.808  -0.339  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.953   1.646  -0.582  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.562   2.988  -0.838  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.497   0.971   0.615  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.386   1.572   1.363  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.950  -0.413   0.869  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.604  -0.999   2.044  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.837  -1.204   2.097  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.893  -1.376   3.201  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.538  -1.937   4.315  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.179  -1.193  -0.369  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.879  -2.361  -0.439  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.794  -0.570  -1.592  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.641  -1.447  -2.784  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.162  -0.388  -1.315  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.139   0.755  -1.766  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.752   1.131  -2.841  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.592   0.314  -0.205  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.286   0.638   1.195  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.325   1.292  -1.036  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.789   1.395  -0.795  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.441   2.349  -1.767  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.723   2.907  -2.610  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.798   2.607  -1.736  0.00  0.00           O+0
HETATM   34  H   UNK     0       3.631  -0.386  -2.694  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.113  -2.101  -2.888  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.895  -3.824  -1.457  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.142  -3.559  -0.169  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.638  -3.707  -1.849  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.253  -3.017   0.294  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.648  -1.640   2.409  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.649  -2.319   1.469  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.111   1.613   2.294  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.056   0.061   3.313  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.443   0.912   2.680  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.298  -0.182  -0.914  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.332   2.549   0.451  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.038   2.170  -1.311  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.256   3.688  -0.028  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.190   3.360  -1.801  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.653   2.881  -0.917  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.788   1.090   2.237  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.734   2.560   1.122  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.595  -3.047   4.263  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.957  -1.628   5.217  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.562  -1.547   4.471  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.719  -2.060  -2.734  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.725  -0.847  -3.701  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.487  -2.170  -2.791  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.438   0.524  -1.573  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.367   0.315   1.070  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.314   1.709   1.355  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.890   0.094   1.997  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.068   1.187  -2.118  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.934   2.358  -0.828  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.405   0.528  -0.697  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.974   1.960   0.197  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.344   2.174  -0.991  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    2    5   27                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7   40   41                                             
CONECT    7    6    8    9   15                                             
CONECT    8    7   42   43   44                                             
CONECT    9    7   10   27   45                                             
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   13   25                                             
CONECT   12   11   48   49   50                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   51   52                                                  
CONECT   15   13   16   20    7                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   53   54   55                                             
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22   56   57   58                                             
CONECT   24   22   59                                                       
CONECT   25   22   26   11                                                  
CONECT   26   25                                                            
CONECT   27    9   28   29    4                                             
CONECT   28   27   60   61   62                                             
CONECT   29   27   30   63   64                                             
CONECT   30   29   31   65   66                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   67                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

RDKit          3D

67 69  0  0  0  0  0  0  0  0999 V2000
    3.4713   -1.3709   -2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -1.8004   -1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -3.3342   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.1101   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -1.9501    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -1.5082    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.1900    1.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4069    0.6130    2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.4689   -0.0668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    1.8083   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.6464   -0.5824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5622    2.9878   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    0.9712    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858    1.5719    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504   -0.4126    0.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6039   -0.9985    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.2038    2.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5384   -1.9369    4.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6410   -1.4473   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -0.3878   -1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7515    1.1310   -2.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.3138   -0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2862    0.6378    1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.2915   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    1.3952   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    2.3485   -1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8945   -3.8238   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -3.5594   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2526   -3.0166    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -1.6397    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -2.3186    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.6129    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    0.0609    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.9124    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.1824   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    2.5488    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2562    3.6877   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    3.3601   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    2.8810   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    1.0902    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342    2.5601    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -3.0468    4.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -1.6280    5.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -1.5468    4.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -2.0601   -2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.8467   -3.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -2.1697   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380    0.5235   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.3145    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    1.7088    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.0936    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.1865   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    2.3584   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    0.5277   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    1.9600    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    2.1735   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  1  1
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  1
 22 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 27  4  1  0
 15  7  1  0
 25 11  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  6
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 33 67  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₇

Average Mass

458.5510 Da

Monoisotopic Mass

458.23045 Da

IUPAC Name

3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-(methoxycarbonyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-(prop-1-en-2-yl)tricyclo[7.3.1.0^{2,7}]tridec-4-en-6-yl]propanoic acid

Traditional Name

3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-(methoxycarbonyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-(prop-1-en-2-yl)tricyclo[7.3.1.0^{2,7}]tridec-4-en-6-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@](C)(CCC(O)=O)C(=CC[C@]13C)C(C)=C)C(=O)[C@](C)(O)C2=O

InChI Identifier

InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,17,32H,1,3,10-13H2,2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1

InChI Key

HBZLILHFZMWEGE-QFRJCEMRSA-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
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
Penicillium	NPAtlas	21916432
Talaromyces ruber	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Acyloin
Methyl ester
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:69027 )
dicarboxylic acid monoester (CHEBI:69027 )
methyl ester (CHEBI:69027 )
carbotricyclic compound (CHEBI:69027 )
beta-diketone (CHEBI:69027 )
meroterpenoid (CHEBI:69027 )
cyclic terpene ketone (CHEBI:69027 )

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	2.86	ALOGPS
logP	3.72	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.94 m³·mol⁻¹	ChemAxon
Polarizability	48.29 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA019142

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28478604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57401571

PDB ID

Not Available

ChEBI ID

69027

Good Scents ID

Not Available

References

General References

Showing NP-Card for Berkeleyone C (NP0010304)

MOL for NP0010304 (Berkeleyone C)

3D MOL for NP0010304 (Berkeleyone C)

3D SDF for NP0010304 (Berkeleyone C)

3D-SDF for NP0010304 (Berkeleyone C)

PDB for NP0010304 (Berkeleyone C)

3D PDB for NP0010304 (Berkeleyone C)

SMILES for NP0010304 (Berkeleyone C)

INCHI for NP0010304 (Berkeleyone C)

Structure for NP0010304 (Berkeleyone C)

3D Structure for NP0010304 (Berkeleyone C)