NP-MRD: Showing NP-Card for beccaridiol (NP0030087)

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Record Information

Version

2.0

Created at

2021-06-19 21:32:24 UTC

Updated at

2021-06-29 23:57:51 UTC

NP-MRD ID

NP0030087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beccaridiol

Provided By

JEOL Database JEOL Logo

Description

Beccaridiol belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. beccaridiol is found in Dissochaeta beccariana and Diplectria beccariana. beccaridiol was first documented in 2006 (Jang, D. S., et al.). Based on a literature review very few articles have been published on Beccaridiol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123323D          

 73 77  0  0  0  0            999 V2000
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    1.2483    2.7118    4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8950    2.4537    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    3.7713    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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 24 61  1  0
 25 62  1  0
 25 63  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  6
 21 53  1  0
 21 54  1  0
 21 55  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
  4 36  1  0
  3 35  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 17 50  1  0
M  END


  Mrv1652306192123323D          

 73 77  0  0  0  0            999 V2000
    2.1691    5.9996    2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    4.5749    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    4.0313    4.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.7118    4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.9180    3.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    2.4537    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    3.7713    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    4.3338    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    1.5510    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    1.9927    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    1.1700   -0.9987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6538   -0.2467   -1.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4818   -1.1743   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400   -1.4012   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.4720   -3.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0395   -1.3692   -4.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9240   -0.6646   -5.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.6557   -4.8208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7535   -3.4427   -5.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.4754   -3.5026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0901   -4.5969   -3.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -4.1955   -3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -2.5145   -2.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4573   -3.1956   -0.9828 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3619   -2.3007   -0.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2308   -0.8839    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4615   -1.0472    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    0.0897    0.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2280    0.0965    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.3690    2.3804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5005    0.4771    3.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1907    6.0235    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    6.5528    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    6.5281    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    4.6341    5.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    2.3070    5.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    4.8934    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    4.9998    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    3.5482   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    3.0103    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    1.1349   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    1.7215   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -0.0808   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.5624   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.5171   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -2.2953   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.4161   -3.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -0.0912   -3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -1.6103   -4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.1414   -5.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -2.3870   -5.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -2.8157   -6.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -5.3035   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -5.1847   -4.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -4.1790   -3.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -4.6841   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -3.5276   -3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -4.9805   -3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -2.1999   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -3.4790   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -4.1262   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -2.2227   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -2.8313    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -0.0940    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -1.7041    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.5108    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.8660    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.3471   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.8389    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.4249    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.3046    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.1216    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    0.3867    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 28  1  0  0  0  0
 16 15  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9  6  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 25 26  1  0  0  0  0
  6  5  1  0  0  0  0
 12 26  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  1  0  0  0  0
 13 15  1  0  0  0  0
 12 11  1  0  0  0  0
 26 28  1  0  0  0  0
  6  7  2  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2  7  1  0  0  0  0
  9 10  2  0  0  0  0
 28 29  1  6  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 13 12  1  0  0  0  0
 20 22  1  1  0  0  0
 13 23  1  0  0  0  0
 13 14  1  1  0  0  0
 26 27  1  1  0  0  0
 16 18  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 19 52  1  0  0  0  0
 16 49  1  1  0  0  0
 18 51  1  6  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 23 59  1  6  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  6  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
  4 36  1  0  0  0  0
  3 35  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
 17 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4C5=C(C(=C([H])C([H])=C5C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O2/c1-17-8-9-19-12-14-28(6)20(24(19)18(17)2)10-11-23-27(5)16-21(30)25(31)26(3,4)22(27)13-15-29(23,28)7/h8-10,21-23,25,30-31H,11-16H2,1-7H3/t21-,22+,23-,25+,27+,28-,29-/m1/s1

> <INCHI_KEY>
WDJDZMKAFALYIS-RJENEKCQSA-N

> <FORMULA>
C29H42O2

> <MOLECULAR_WEIGHT>
422.653

> <EXACT_MASS>
422.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.61319813070176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4aR,6aR,6bS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,14,14a,14b-tetradecahydropicene-2,3-diol

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.365338415000002

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.155801749875963

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627313692112114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598164631806878

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
129.28960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4aR,6aR,6bS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.1691    5.9996    2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    4.5749    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    4.0313    4.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.7118    4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.9180    3.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    2.4537    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    3.7713    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    4.3338    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    1.5510    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    1.9927    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    1.1700   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.2467   -1.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4818   -1.1743   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400   -1.4012   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.4720   -3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -1.3692   -4.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9240   -0.6646   -5.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.6557   -4.8208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7535   -3.4427   -5.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.4754   -3.5026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0901   -4.5969   -3.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -4.1955   -3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -2.5145   -2.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4573   -3.1956   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.3007   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -0.8839    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4615   -1.0472    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    0.0897    0.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2280    0.0965    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.3690    2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.4771    3.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    6.0235    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    6.5528    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    6.5281    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    4.6341    5.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    2.3070    5.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    4.8934    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    4.9998    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    3.5482   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    3.0103    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    1.1349   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    1.7215   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -0.0808   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.5624   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.5171   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -2.2953   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.4161   -3.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -0.0912   -3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -1.6103   -4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.1414   -5.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -2.3870   -5.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -2.8157   -6.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -5.3035   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -5.1847   -4.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -4.1790   -3.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -4.6841   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -3.5276   -3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -4.9805   -3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -2.1999   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -3.4790   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -4.1262   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -2.2227   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -2.8313    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -0.0940    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -1.7041    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.5108    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.8660    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.3471   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.8389    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.4249    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.3046    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.1216    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    0.3867    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 28  1  0
 16 15  1  0
 23 24  1  0
 24 25  1  0
  9  6  1  0
 28 30  1  0
 30 31  1  0
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 25 26  1  0
  6  5  1  0
 12 26  1  0
 18 20  1  0
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 13 15  1  0
 12 11  1  0
 26 28  1  0
  6  7  2  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  7  1  0
  9 10  2  0
 28 29  1  6
 10 11  1  0
  2  1  1  0
 18 19  1  0
 13 12  1  0
 20 22  1  1
 13 23  1  0
 13 14  1  1
 26 27  1  1
 16 18  1  0
  7  8  1  0
 20 21  1  0
 16 17  1  0
 19 52  1  0
 16 49  1  1
 18 51  1  6
 15 47  1  0
 15 48  1  0
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 24 61  1  0
 25 62  1  0
 25 63  1  0
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 30 70  1  0
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 31 72  1  0
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  1 33  1  0
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 27 64  1  0
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 27 66  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 17 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.169   6.000   2.709  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.705   4.575   2.862  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.640   4.031   4.154  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.248   2.712   4.353  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.892   1.918   3.261  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.895   2.454   1.958  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.371   3.771   1.744  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.521   4.334   0.351  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.383   1.551   0.892  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.576   1.993   0.057  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.245   1.170  -0.999  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.654  -0.247  -1.184  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.482  -1.174  -2.183  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.940  -1.401  -1.709  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.544  -0.472  -3.573  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.039  -1.369  -4.707  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.924  -0.665  -5.954  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.213  -2.656  -4.821  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.754  -3.443  -5.890  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.144  -3.475  -3.503  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.090  -4.597  -3.718  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.476  -4.196  -3.214  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.672  -2.515  -2.349  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.457  -3.196  -0.983  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.362  -2.301  -0.049  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.231  -0.884   0.200  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.462  -1.047   1.138  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.864   0.090   0.912  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.228   0.097   0.158  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.185  -0.369   2.380  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.500   0.477   3.457  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.191   6.024   2.317  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.504   6.553   2.037  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.162   6.528   3.668  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.911   4.634   5.018  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.227   2.307   5.361  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.624   4.893   0.070  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.388   5.000   0.282  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.706   3.548  -0.389  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.950   3.010   0.149  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.307   1.135  -0.745  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.168   1.722  -1.943  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.290  -0.081  -1.722  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.334  -0.562  -1.133  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.639  -1.517  -2.541  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.057  -2.295  -1.095  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.188   0.416  -3.528  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.550  -0.091  -3.846  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.102  -1.610  -4.604  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.465   0.141  -5.880  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.195  -2.387  -5.136  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.854  -2.816  -6.633  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.067  -5.303  -2.882  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.308  -5.185  -4.617  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.916  -4.179  -3.837  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.466  -4.684  -2.235  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.337  -3.528  -3.250  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.669  -4.981  -3.956  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.336  -2.200  -2.670  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.401  -3.479  -0.510  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.106  -4.126  -1.101  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.354  -2.223  -0.503  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.505  -2.831   0.899  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.946  -0.094   1.367  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.224  -1.704   0.724  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.187  -1.511   2.090  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.743  -0.866   0.235  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.130   0.347  -0.902  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.914   0.839   0.586  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.948  -1.425   2.539  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.269  -0.305   2.559  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.824   0.122   4.443  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.590   0.387   3.422  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    7    1                                                  
CONECT    3    4    2   35                                                  
CONECT    4    5    3   36                                                  
CONECT    5   31    6    4                                                  
CONECT    6    9    5    7                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7   37   38   39                                             
CONECT    9   28    6   10                                                  
CONECT   10    9   11   40                                                  
CONECT   11   12   10   41   42                                             
CONECT   12   26   11   13   43                                             
CONECT   13   15   12   23   14                                             
CONECT   14   13   44   45   46                                             
CONECT   15   16   13   47   48                                             
CONECT   16   15   18   17   49                                             
CONECT   17   16   50                                                       
CONECT   18   20   19   16   51                                             
CONECT   19   18   52                                                       
CONECT   20   18   23   22   21                                             
CONECT   21   20   53   54   55                                             
CONECT   22   20   56   57   58                                             
CONECT   23   24   20   13   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   24   26   62   63                                             
CONECT   26   25   12   28   27                                             
CONECT   27   26   64   65   66                                             
CONECT   28    9   30   26   29                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   31   70   71                                             
CONECT   31   30    5   72   73                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
    2.1691    5.9996    2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    4.5749    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    4.0313    4.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.7118    4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    1.9180    3.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    2.4537    1.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    3.7713    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    4.3338    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    1.5510    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    1.9927    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    1.1700   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.2467   -1.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4818   -1.1743   -2.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9400   -1.4012   -1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.4720   -3.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -1.3692   -4.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9240   -0.6646   -5.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -2.6557   -4.8208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7535   -3.4427   -5.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -3.4754   -3.5026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0901   -4.5969   -3.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -4.1955   -3.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -2.5145   -2.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4573   -3.1956   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -2.3007   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -0.8839    0.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4615   -1.0472    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    0.0897    0.9123 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2280    0.0965    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.3690    2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5005    0.4771    3.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    6.0235    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    6.5528    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    6.5281    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    4.6341    5.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    2.3070    5.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    4.8934    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875    4.9998    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    3.5482   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    3.0103    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    1.1349   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    1.7215   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -0.0808   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.5624   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389   -1.5171   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -2.2953   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.4161   -3.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -0.0912   -3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -1.6103   -4.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.1414   -5.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -2.3870   -5.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -2.8157   -6.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -5.3035   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -5.1847   -4.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -4.1790   -3.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -4.6841   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -3.5276   -3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -4.9805   -3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -2.1999   -2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -3.4790   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -4.1262   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -2.2227   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -2.8313    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -0.0940    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2242   -1.7041    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.5108    2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -0.8660    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.3471   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.8389    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.4249    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.3046    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.1216    4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    0.3867    3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 28  1  0
 16 15  1  0
 23 24  1  0
 24 25  1  0
  9  6  1  0
 28 30  1  0
 30 31  1  0
  5 31  1  0
 25 26  1  0
  6  5  1  0
 12 26  1  0
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  6  7  2  0
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  9 10  2  0
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  2  1  1  0
 18 19  1  0
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 20 22  1  1
 13 23  1  0
 13 14  1  1
 26 27  1  1
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  7  8  1  0
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  4 36  1  0
  3 35  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
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  8 37  1  0
  8 38  1  0
  8 39  1  0
 17 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₂

Average Mass

422.6530 Da

Monoisotopic Mass

422.31848 Da

IUPAC Name

(2R,3R,4aR,6aR,6bS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,14,14a,14b-tetradecahydropicene-2,3-diol

Traditional Name

(2R,3R,4aR,6aR,6bS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-2,3-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4C5=C(C(=C([H])C([H])=C5C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O2/c1-17-8-9-19-12-14-28(6)20(24(19)18(17)2)10-11-23-27(5)16-21(30)25(31)26(3,4)22(27)13-15-29(23,28)7/h8-10,21-23,25,30-31H,11-16H2,1-7H3/t21-,22+,23-,25+,27+,28-,29-/m1/s1

InChI Key

WDJDZMKAFALYIS-RJENEKCQSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dalenia magnibracteata	LOTUS Database	35616633
Diplectria beccariana	JEOL database	Jang, D. S., et al, Phytochemistry 67, 1832 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Tetralin
Cyclic alcohol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	6.4	ALOGPS
logP	6.37	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	129.29 m³·mol⁻¹	ChemAxon
Polarizability	51.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17246638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16088007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jang, D. S., et al. (2006). Jang, D. S., et al, Phytochemistry 67, 1832 (2006). Phytochem..

Showing NP-Card for beccaridiol (NP0030087)

MOL for NP0030087 (beccaridiol)

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3D-SDF for NP0030087 (beccaridiol)

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Structure for NP0030087 (beccaridiol)

3D Structure for NP0030087 (beccaridiol)