NP-MRD: Showing NP-Card for ferrugieudesmol (NP0032500)

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Record Information

Version

2.0

Created at

2021-06-19 23:17:13 UTC

Updated at

2021-06-30 00:01:43 UTC

NP-MRD ID

NP0032500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ferrugieudesmol

Provided By

JEOL Database JEOL Logo

Description

Ferrugieudesmol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. ferrugieudesmol is found in Calocedrus macrolepis var.formosana. and Calocedrus macrolepis. ferrugieudesmol was first documented in 2006 (PMID: 17125231). Based on a literature review very few articles have been published on ferrugieudesmol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101173D          

 91 95  0  0  0  0            999 V2000
   -3.1280   -1.4022   -3.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.4589   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -2.2096   -2.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2052   -1.3099   -2.0984 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0358   -0.6006   -0.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4107    0.0686   -0.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9196    1.1264   -1.3049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1500    1.8707   -0.7614 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9651    2.6446   -1.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5874    1.6316   -2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    3.6233   -2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477    3.3908   -1.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7460    4.2280    0.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0351    3.3857    1.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7561    2.6706    0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6407    3.7259    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2713    1.9435    2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8203   -1.2119    4.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6778   -1.4996    4.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.4718    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3844    1.3875   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1031    0.3366    0.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9061    4.5208   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    4.2227    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    2.8884    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9661   -0.8066    5.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -3.1929    5.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -3.0305    3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.3040    4.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -1.9841    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7511    1.8377    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6152    0.2538    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -1.0279    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
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   -2.2810   -1.4589   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101173D          

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M  END
> <DATABASE_ID>
NP0032500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3/t23-,26+,27+,28+,31+,34+,35-/m1/s1

> <INCHI_KEY>
QJDFWYBXQNDEJQ-RPABJFINSA-N

> <FORMULA>
C35H54O2

> <MOLECULAR_WEIGHT>
506.815

> <EXACT_MASS>
506.412380979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
62.706222343904415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

> <ALOGPS_LOGP>
8.43

> <JCHEM_LOGP>
9.006409685333335

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.31740211225586

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.73908522154253

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9103683161002606

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
156.16219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   -3.1280   -1.4022   -3.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.4589   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785   -2.2096   -2.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -1.3099   -2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -0.6006   -0.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4107    0.0686   -0.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9196    1.1264   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    1.8707   -0.7614 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9651    2.6446   -1.8617 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5874    1.6316   -2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    3.6233   -2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477    3.3908   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.2280    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    3.3857    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    2.6706    0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6407    3.7259    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    1.6616    1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    1.9435    2.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    1.0328    3.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    1.3472    5.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -0.1980    3.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -1.2119    4.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6335   -2.5077    4.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.4996    4.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.4718    2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.4554    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.2119   -0.6638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3844    1.3875   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    0.7691    0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.3581    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031    0.3366    0.6747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5384    0.9190    0.8964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7182    1.5029    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215   -0.1474    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4962   -0.8101   -0.9784 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1096   -1.9311   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1420    0.8442   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    2.1308   -3.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    1.1512   -3.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    3.1339   -3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    4.4882   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    4.0242   -3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003    2.6615   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    4.0339   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    5.0700   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.6678    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    4.0499    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    2.6388    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987    3.2878    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    4.5208   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    4.2227    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    2.8884    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    2.2262    5.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.8066    5.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -3.1929    5.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -3.0305    3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -2.3040    4.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -1.9841    3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612   -0.5738    4.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -2.1625    5.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.4405    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    1.1223   -2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311    2.2526   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    1.7504   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    1.5524    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -0.0327    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    2.2521    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    1.6919    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752   -0.4949    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996    2.3931    2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511    1.8377    2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1454    0.5395   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -1.6311   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 36 31  1  0
 22 24  1  0
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 19 20  1  0
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 12  9  1  0
  9  8  1  0
 15 14  1  0
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  3  2  1  0
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 15 17  1  0
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  7  6  1  0
  6 26  1  0
 27  5  1  0
  8 48  1  1
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  9 10  1  6
 26 17  1  0
  9 11  1  0
 25 21  1  0
 15 16  1  6
  6  5  1  0
 21 19  2  0
  2  1  2  3
 19 18  1  0
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 32 33  1  0
 27 29  1  0
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 21 22  1  0
 32 35  1  6
 37 36  1  0
 27 28  1  6
  3 40  1  0
  3 41  1  0
  5 44  1  1
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 36 90  1  0
 31 81  1  1
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 30 80  1  0
 29 77  1  0
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 25 73  1  0
 18 64  1  0
 22 66  1  1
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 23 69  1  0
 24 70  1  0
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 24 72  1  0
 20 65  1  0
 13 57  1  0
 13 58  1  0
 12 55  1  0
 12 56  1  0
 14 59  1  0
 14 60  1  0
  7 46  1  0
  7 47  1  0
  6 45  1  1
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 11 54  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
  1 38  1  0
  1 39  1  0
 33 82  1  0
 33 83  1  0
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 28 74  1  0
 28 75  1  0
 28 76  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.128  -1.402  -3.383  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.281  -1.459  -2.342  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.979  -2.210  -2.447  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.205  -1.310  -2.098  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.036  -0.601  -0.724  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.411   0.069  -0.307  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.920   1.126  -1.305  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.150   1.871  -0.761  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.965   2.645  -1.862  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.587   1.632  -2.861  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.127   3.623  -2.707  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.148   3.391  -1.201  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.746   4.228   0.002  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.035   3.386   1.057  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.756   2.671   0.534  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.641   3.726   0.355  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.197   1.662   1.568  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.271   1.944   2.949  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.822   1.033   3.907  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.914   1.347   5.234  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.292  -0.198   3.533  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.820  -1.212   4.563  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.634  -2.508   4.490  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.678  -1.500   4.419  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.198  -0.472   2.159  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.583   0.455   1.163  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.338   0.212  -0.664  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.384   1.387  -1.670  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.593   0.769   0.758  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.989   1.358   0.966  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.103   0.337   0.675  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.538   0.919   0.896  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.718   1.503   2.306  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.622  -0.147   0.677  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.799   1.961  -0.049  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.912  -0.233  -0.747  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.496  -0.810  -0.978  0.00  0.00           C+0
HETATM   38  H   UNK     0      -2.900  -1.894  -4.324  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.071  -0.868  -3.342  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.006  -3.066  -1.761  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.830  -2.622  -3.453  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.349  -0.578  -2.900  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.110  -1.931  -2.083  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.105  -1.431  -0.018  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.148  -0.747  -0.402  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.168   0.617  -2.240  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.149   1.849  -1.559  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.848   1.087  -0.419  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.142   0.844  -2.338  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.290   2.131  -3.539  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.829   1.151  -3.487  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.256   3.134  -3.153  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.780   4.488  -2.144  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.724   4.024  -3.536  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.900   2.662  -0.871  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.651   4.034  -1.935  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.119   5.070  -0.307  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.647   4.668   0.447  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.800   4.050   1.898  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.742   2.639   1.444  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.699   3.288   0.017  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.906   4.521  -0.339  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.418   4.223   1.308  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.683   2.888   3.287  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.316   2.226   5.322  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.966  -0.807   5.571  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.337  -3.193   5.291  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.491  -3.030   3.538  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.704  -2.304   4.602  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.915  -1.984   3.466  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.261  -0.574   4.477  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.020  -2.163   5.221  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.806  -1.440   1.859  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.983   1.122  -2.652  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.831   2.253  -1.300  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.402   1.750  -1.842  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.867   1.552   0.996  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.460  -0.033   1.493  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.109   2.252   0.344  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.048   1.692   2.007  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.975  -0.495   1.383  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.100   2.393   2.459  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.751   1.838   2.459  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.478   0.766   3.079  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.676  -0.462  -0.370  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.615   0.254   0.910  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.453  -1.028   1.305  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.226   2.716   0.164  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.632  -1.044  -0.907  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.145   0.540  -1.488  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.410  -1.631  -0.248  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3   37    1                                                  
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5   27    4    6   44                                             
CONECT    6    7   26    5   45                                             
CONECT    7    8    6   46   47                                             
CONECT    8    9   15    7   48                                             
CONECT    9   12    8   10   11                                             
CONECT   10    9   49   50   51                                             
CONECT   11    9   52   53   54                                             
CONECT   12   13    9   55   56                                             
CONECT   13   12   14   57   58                                             
CONECT   14   13   15   59   60                                             
CONECT   15   14    8   17   16                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   26   18                                                  
CONECT   18   19   17   64                                                  
CONECT   19   20   21   18                                                  
CONECT   20   19   65                                                       
CONECT   21   25   19   22                                                  
CONECT   22   23   24   21   66                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   70   71   72                                             
CONECT   25   26   21   73                                                  
CONECT   26   25    6   17                                                  
CONECT   27   37    5   29   28                                             
CONECT   28   27   74   75   76                                             
CONECT   29   30   27   77   78                                             
CONECT   30   31   29   79   80                                             
CONECT   31   36   30   32   81                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32   82   83   84                                             
CONECT   34   32   85   86   87                                             
CONECT   35   32   88                                                       
CONECT   36   31   37   89   90                                             
CONECT   37   27   91    2   36                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₂

Average Mass

506.8150 Da

Monoisotopic Mass

506.41238 Da

IUPAC Name

(4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

Traditional Name

(4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C2C(=C1[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3/t23-,26+,27+,28+,31+,34+,35-/m1/s1

InChI Key

QJDFWYBXQNDEJQ-RPABJFINSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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, 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
Calocedrus formosana	JEOL database	Hsieh, C. -L., et al, J. Nat. Prod. 69, 1611 (2006)
Calocedrus macrolepis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
Cumene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Tertiary alcohol
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	8.43	ALOGPS
logP	9.01	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	-0.91	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	3	ChemAxon
Refractivity	156.16 m³·mol⁻¹	ChemAxon
Polarizability	62.71 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

10167167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11994700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hsieh CL, Tseng MH, Shao YY, Chang JY, Kuo CC, Chang CY, Kuo YH: C35 terpenoids from the bark of Calocedrus macrolepis var. formosana with activity against human cancer cell lines. J Nat Prod. 2006 Nov;69(11):1611-3. doi: 10.1021/np0600550. [PubMed:17125231 ]
Hsieh, C. -L., et al. (2006). Hsieh, C. -L., et al, J. Nat. Prod. 69, 1611 (2006) . J. Nat. Prod..

Showing NP-Card for ferrugieudesmol (NP0032500)

MOL for NP0032500 (ferrugieudesmol)

3D MOL for NP0032500 (ferrugieudesmol)

3D SDF for NP0032500 (ferrugieudesmol)

3D-SDF for NP0032500 (ferrugieudesmol)

PDB for NP0032500 (ferrugieudesmol)

3D PDB for NP0032500 (ferrugieudesmol)

SMILES for NP0032500 (ferrugieudesmol)

INCHI for NP0032500 (ferrugieudesmol)

Structure for NP0032500 (ferrugieudesmol)

3D Structure for NP0032500 (ferrugieudesmol)