NP-MRD: Showing NP-Card for (4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (NP0328349)

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Record Information

Version

2.0

Created at

2022-09-12 11:44:42 UTC

Updated at

2022-09-12 11:44:42 UTC

NP-MRD ID

NP0328349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

Description

(4BS,8aS,9R,10S)-9-{[(4bR,8aR)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-methoxy-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is found in Cryptomeria japonica. Based on a literature review very few articles have been published on (4bS,8aS,9R,10S)-9-{[(4bR,8aR)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-methoxy-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213442D          

 44 49  0  0  1  0            999 V2000
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  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  0  0  0  0
  7  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 19  1  6  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
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   -2.8940    4.7222    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 22  1  0
  4 13  1  0
 43 27  1  0
 43 36  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  1
 23 75  1  1
 26 76  1  0
 34 85  1  0
 35 86  1  0
 36 87  1  1
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 29 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 22 74  1  6
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 18 66  1  0
 18 67  1  0
 17 64  1  0
 17 65  1  0
 16 62  1  0
 16 63  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 12 58  1  0
 11 57  1  0
  5 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
M  END


  Mrv1652309122213442D          

 44 49  0  0  1  0            999 V2000
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  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  0  0  0  0
  7  9  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 19  1  6  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0328349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@H](OC2=CC3=C(C=C[C@@H]4C(C)(C)CCC[C@@]34C)C=C2C(C)C)[C@H]2C(C)(C)CCC[C@]2(C)C2=CC(O)=C(C=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O3/c1-24(2)27-21-29-31(22-32(27)42)41(10)19-13-17-39(7,8)37(41)36(35(29)43-11)44-33-23-30-26(20-28(33)25(3)4)14-15-34-38(5,6)16-12-18-40(30,34)9/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35+,36+,37+,40+,41-/m1/s1

> <INCHI_KEY>
OPWBFTHPRICVFB-LSDLPTNOSA-N

> <FORMULA>
C41H58O3

> <MOLECULAR_WEIGHT>
598.912

> <EXACT_MASS>
598.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.5124832413156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4bS,8aS,9R,10S)-9-{[(4bR,8aR)-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-yl]oxy}-10-methoxy-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

> <JCHEM_LOGP>
11.307628642333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.970468693143332

> <JCHEM_PKA_STRONGEST_BASIC>
-4.093541525399327

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
184.30420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,8aS,9R,10S)-9-{[(4bR,8aR)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   8.772   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.104  10.106   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.481   5.578   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.766   4.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    4   14                                                  
CONECT   14   13   15   16   22                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   14   23                                                  
CONECT   23   22    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   27   36   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₈O₃

Average Mass

598.9120 Da

Monoisotopic Mass

598.43860 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](OC2=CC3=C(C=C[C@@H]4C(C)(C)CCC[C@@]34C)C=C2C(C)C)[C@H]2C(C)(C)CCC[C@]2(C)C2=CC(O)=C(C=C12)C(C)C

InChI Identifier

InChI=1S/C41H58O3/c1-24(2)27-21-29-31(22-32(27)42)41(10)19-13-17-39(7,8)37(41)36(35(29)43-11)44-33-23-30-26(20-28(33)25(3)4)14-15-34-38(5,6)16-12-18-40(30,34)9/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35+,36+,37+,40+,41-/m1/s1

InChI Key

OPWBFTHPRICVFB-LSDLPTNOSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cryptomeria japonica	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
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12116653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol (NP0328349)

MOL for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D MOL for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D SDF for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D-SDF for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

PDB for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D PDB for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

SMILES for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

INCHI for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

Structure for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)

3D Structure for NP0328349 ((4bs,8as,9r,10s)-9-{[(4br,8ar)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy}-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol)