NP-MRD: Showing NP-Card for Sugikurojin B (NP0026816)

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Record Information

Version

2.0

Created at

2021-06-19 18:36:52 UTC

Updated at

2021-06-29 23:52:35 UTC

NP-MRD ID

NP0026816

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sugikurojin B

Provided By

JEOL Database JEOL Logo

Description

Sugikurojin B is found in Calocedrus macrolepis, Calocedrus macrolepis var.formosana, Cryptomeria japonica and Cryptomeria japonica D.DON.. Sugikurojin B was first documented in 2004 (PMID: 14993761). Based on a literature review very few articles have been published on Sugikurojin B (PMID: 16272733).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120363D          

102107  0  0  0  0            999 V2000
    2.2566    1.8087   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    2.3772   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    1.6591   -1.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2622    2.6567    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    2.9695    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    3.9075    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    4.2220    2.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7620    4.8290    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    2.9848    3.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    4.5373    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    5.4533    3.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    4.2434    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    3.3081    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    2.9411   -0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0156    2.0227    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    4.2008   -0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3935    3.9098   -1.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0581    3.2936   -2.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1888    2.0103   -2.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0561    0.8046   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.7494   -4.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    2.2668   -1.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7684    0.2932   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.9682   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.7137   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -3.0122   -1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -3.5640   -2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -2.8218   -3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -1.5214   -3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.7481   -5.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5305   -0.6697   -5.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -1.3487   -6.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -4.9088   -2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -5.7596   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -5.3529   -0.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2965   -6.3659    0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6707   -6.6580    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -7.7292    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -5.8380    1.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4516   -4.3870    2.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4615   -3.4479    0.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5629   -3.8340   -0.1014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9897   -3.4953    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    2.3838   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.7711   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    1.8634   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    0.8322   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    2.4712    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    4.9689    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    4.1232    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    5.7212    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    5.1255    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    2.2033    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    2.5547    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.2478    3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4597    4.6670    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    4.9568   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    3.2623   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355    4.8492   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    4.0535   -3.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926    3.0876   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.0746   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296    0.5194   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048    1.0100   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.7193   -4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    2.4221   -4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    1.9055   -4.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    3.0256   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4961   -1.2965   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -3.2679   -4.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    0.2898   -4.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -0.0110   -6.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -0.2667   -5.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -1.6482   -6.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -2.3680   -6.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0424   -5.2005   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -6.7608   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -5.4006   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -5.8194    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -6.9371    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -7.4945    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -7.6051   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -8.4105    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -8.2318   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -5.9198    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -6.4689    2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422   -4.0783    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -4.2933    2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -3.4424    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 29  1  0  0  0  0
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M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    2.2566    1.8087   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    2.3772   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    1.6591   -1.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2622    2.6567    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    2.9695    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    3.9075    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    4.2220    2.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7620    4.8290    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    2.9848    3.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    4.5373    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    5.4533    3.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    4.2434    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120363D          

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M  END
> <DATABASE_ID>
NP0026816

> <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])(OC1=C(C([H])=C3C([H])=C([H])[C@]4([H])[C@](C3=C1[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <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+/m0/s1

> <INCHI_KEY>
OPWBFTHPRICVFB-OKDLLEDBSA-N

> <FORMULA>
C41H58O3

> <MOLECULAR_WEIGHT>
598.912

> <EXACT_MASS>
598.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.5003028918771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4bS,8aS,9R,10S)-9-{[(4bS,8aS)-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

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
11.307628642333333

> <ALOGPS_LOGS>
-8.19

> <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

> <ALOGPS_SOLUBILITY>
3.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,8aS,9R,10S)-9-{[(4bS,8aS)-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

$$$$

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
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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       2.257   1.809  -2.531  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.022   2.377  -2.123  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.399   1.659  -1.040  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.262   2.657   0.093  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.423   2.970   0.834  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.419   3.908   1.877  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.690   4.222   2.649  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.762   4.829   1.738  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.228   2.985   3.374  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.210   4.537   2.166  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.160   5.453   3.181  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.952   4.243   1.446  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.951   3.308   0.390  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.267   2.941  -0.344  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.016   2.023   0.659  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.136   4.201  -0.608  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.394   3.910  -1.418  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.058   3.294  -2.765  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.189   2.010  -2.691  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.056   0.805  -2.284  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.735   1.749  -4.154  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.947   2.267  -1.746  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.962   1.079  -1.508  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.768   0.293  -2.692  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.234  -0.968  -2.608  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.148  -1.714  -1.424  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.394  -3.012  -1.407  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.858  -3.564  -2.618  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.777  -2.822  -3.800  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.238  -1.521  -3.816  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.171  -0.748  -5.130  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.531  -0.670  -5.835  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.886  -1.349  -6.060  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.445  -4.909  -2.647  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.218  -5.760  -1.636  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.339  -5.353  -0.469  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.297  -6.366   0.728  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.671  -6.658   1.361  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.264  -7.729   0.241  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.686  -5.838   1.803  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.452  -4.387   2.203  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.462  -3.448   0.997  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.563  -3.834  -0.101  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.990  -3.495   0.401  0.00  0.00           C+0
HETATM   45  H   UNK     0       2.635   2.384  -3.380  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.126   0.771  -2.845  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.991   1.863  -1.722  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.041   0.832  -0.710  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.356   2.471   0.576  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.475   4.969   3.422  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.098   4.123   0.971  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.382   5.721   1.228  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.640   5.125   2.323  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.546   2.203   2.675  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.466   2.555   4.032  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.094   3.248   3.991  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.728   5.843   3.208  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.875   4.738   1.731  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.974   1.666   0.291  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.240   2.560   1.590  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.426   1.148   0.953  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.460   4.667   0.330  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.538   4.957  -1.134  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.076   3.262  -0.858  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.936   4.849  -1.582  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.529   4.053  -3.357  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.993   3.088  -3.303  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.449  -0.075  -2.050  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.730   0.519  -3.102  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.705   1.010  -1.434  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.409   0.719  -4.308  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.924   2.422  -4.452  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.563   1.906  -4.856  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.373   3.026  -2.304  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.408   0.454  -0.733  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.496  -1.297  -0.489  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.130  -3.268  -4.727  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.118   0.290  -4.932  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.469  -0.011  -6.709  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.298  -0.267  -5.166  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.873  -1.648  -6.188  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.626  -2.368  -6.367  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.865  -1.389  -5.570  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.989  -0.744  -6.967  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.042  -5.200  -3.505  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.633  -6.761  -1.685  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.683  -5.401  -0.885  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.067  -5.819   1.932  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.415  -6.937   0.609  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.600  -7.495   2.067  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.225  -7.605  -0.271  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.429  -8.411   1.084  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.421  -8.232  -0.450  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.715  -5.920   1.425  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.642  -6.469   2.700  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.242  -4.078   2.898  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.488  -4.293   2.757  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.474  -3.442   0.571  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.274  -2.431   1.364  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.771  -3.889  -0.258  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.191  -3.866   1.405  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.137  -2.408   0.451  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3   23    4    2   48                                             
CONECT    4    5    3   13                                                  
CONECT    5    4    6   49                                                  
CONECT    6   10    5    7                                                  
CONECT    7    6    8    9   50                                             
CONECT    8    7   51   52   53                                             
CONECT    9    7   54   55   56                                             
CONECT   10    6   12   11                                                  
CONECT   11   10   57                                                       
CONECT   12   13   10   58                                                  
CONECT   13   12   14    4                                                  
CONECT   14   16   22   13   15                                             
CONECT   15   14   59   60   61                                             
CONECT   16   17   14   62   63                                             
CONECT   17   16   18   64   65                                             
CONECT   18   19   17   66   67                                             
CONECT   19   18   22   20   21                                             
CONECT   20   19   68   69   70                                             
CONECT   21   19   71   72   73                                             
CONECT   22   19   14   23   74                                             
CONECT   23   22    3   24   75                                             
CONECT   24   25   23                                                       
CONECT   25   24   30   26                                                  
CONECT   26   27   25   76                                                  
CONECT   27   43   28   26                                                  
CONECT   28   34   27   29                                                  
CONECT   29   30   28   77                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32   33   78                                             
CONECT   32   31   79   80   81                                             
CONECT   33   31   82   83   84                                             
CONECT   34   35   28   85                                                  
CONECT   35   36   34   86                                                  
CONECT   36   37   43   35   87                                             
CONECT   37   40   36   38   39                                             
CONECT   38   37   88   89   90                                             
CONECT   39   37   91   92   93                                             
CONECT   40   37   41   94   95                                             
CONECT   41   42   40   96   97                                             
CONECT   42   41   43   98   99                                             
CONECT   43   44   42   36   27                                             
CONECT   44   43  100  101  102                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   26                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END

RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
    2.2566    1.8087   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    2.3772   -2.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    1.6591   -1.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2622    2.6567    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    2.9695    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    3.9075    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    4.2220    2.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7620    4.8290    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    2.9848    3.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101    4.5373    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604    5.4533    3.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    4.2434    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    3.3081    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    2.9411   -0.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0156    2.0227    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    4.2008   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    3.9098   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.2936   -2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    2.0103   -2.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0561    0.8046   -2.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.7494   -4.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    2.2668   -1.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9622    1.0787   -1.5082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7684    0.2932   -2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.9682   -2.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.7137   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936   -3.0122   -1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -3.5640   -2.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -2.8218   -3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -1.5214   -3.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.7481   -5.1296 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5305   -0.6697   -5.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -1.3487   -6.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -4.9088   -2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -5.7596   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -5.3529   -0.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2965   -6.3659    0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6707   -6.6580    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -7.7292    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -5.8380    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -4.3870    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -3.4479    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -3.8340   -0.1014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9897   -3.4953    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    2.3838   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.7711   -2.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907    1.8634   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    0.8322   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    2.4712    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    4.9689    3.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    4.1232    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    5.7212    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    5.1255    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    2.2033    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    2.5547    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.2478    3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    5.8435    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    4.7377    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    1.6659    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    2.5603    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₈O₃

Average Mass

598.9120 Da

Monoisotopic Mass

598.43860 Da

IUPAC Name

(4bS,8aS,9R,10S)-9-{[(4bS,8aS)-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

Traditional Name

(4bS,8aS,9R,10S)-9-{[(4bS,8aS)-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

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])(OC1=C(C([H])=C3C([H])=C([H])[C@]4([H])[C@](C3=C1[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

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+/m0/s1

InChI Key

OPWBFTHPRICVFB-OKDLLEDBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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 macrolepis	LOTUS Database	35616633
Calocedrus macrolepis var.formosana	Plant	KNApSAcK
Cryptomeria japonica	JEOL database	Arihara, S., et al, Chem. Pharm. Bull. 52, 354 (2004)
Cryptomeria japonica D.DON.	Plant	KNApSAcK

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

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Naphthalene
Tetralin
Cumene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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
logP	10.07	ALOGPS
logP	11.31	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	184.3 m³·mol⁻¹	ChemAxon
Polarizability	73.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

10363035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23250764

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Arihara S, Umeyama A, Bando S, Imoto S, Ono M, Tani M, Yoshikawa K: A new abietane and two dimeric abietane diterpenes from the black heartwood of Cryptomeria japonica. Chem Pharm Bull (Tokyo). 2004 Mar;52(3):354-8. doi: 10.1248/cpb.52.354. [PubMed:14993761 ]
Hsieh CL, Tseng MH, Kuo YH: Formosadimers A, B, and C from the Bark of Calocedrus macrolepis var. formosana. Chem Pharm Bull (Tokyo). 2005 Nov;53(11):1463-5. doi: 10.1248/cpb.53.1463. [PubMed:16272733 ]
Arihara, S., et al. (2004). Arihara, S., et al, Chem. Pharm. Bull. 52, 354 (2004). Chem. Pharm. Bull..

Showing NP-Card for Sugikurojin B (NP0026816)

MOL for NP0026816 (Sugikurojin B)

3D MOL for NP0026816 (Sugikurojin B)

3D SDF for NP0026816 (Sugikurojin B)

3D-SDF for NP0026816 (Sugikurojin B)

PDB for NP0026816 (Sugikurojin B)

3D PDB for NP0026816 (Sugikurojin B)

SMILES for NP0026816 (Sugikurojin B)

INCHI for NP0026816 (Sugikurojin B)

Structure for NP0026816 (Sugikurojin B)

3D Structure for NP0026816 (Sugikurojin B)