NP-MRD: Showing NP-Card for Orthosiphol L (NP0025625)

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Record Information

Version

1.0

Created at

2021-06-19 17:42:16 UTC

Updated at

2021-06-29 23:50:41 UTC

NP-MRD ID

NP0025625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Orthosiphol L

Provided By

JEOL Database JEOL Logo

Description

Orthosiphol L is found in Orthosiphon aristatus and Orthosiphon stamineus. It was first documented in 2001 (Awale, S., et al.). Based on a literature review very few articles have been published on Orthosiphol L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119423D          

 94 98  0  0  0  0            999 V2000
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   -0.1743   -0.4026    4.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    1.1122    4.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2638    1.4029    5.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.7882    3.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    1.8565    4.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    2.4544    2.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7293    3.7986    2.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.7509    1.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3157    1.5642    2.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8034    0.2199    2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.0257    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.9020    2.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.4068    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.4287    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -3.7647    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8402   -1.7351    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    1.7707    3.8619 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2763    1.3442    4.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    2.4375    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7788    3.8744    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    2.4372   -0.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2508    0.9466    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.5099    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    1.8440    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3119    0.7013   -3.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0796    1.6010    4.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0013    4.6217    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2491    3.0855   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119423D          

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M  END
> <DATABASE_ID>
NP0025625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2([H])[C@](O[H])(C(=O)[C@]1(C([H])=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O12/c1-8-36(6)30(42)26(49-32(43)22-15-11-9-12-16-22)28-37(7)24(19-25(47-20(2)39)38(28,46)34(36)45)35(4,5)29(41)27(48-21(3)40)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26-,27-,28+,29+,30-,31-,36-,37-,38-/m0/s1

> <INCHI_KEY>
DACRLLRYBIUMQB-YACFWHGXSA-N

> <FORMULA>
C38H44O12

> <MOLECULAR_WEIGHT>
692.758

> <EXACT_MASS>
692.283276857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.67550353114558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-3,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.353454571999999

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.281767844499747

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.793867551913946

> <JCHEM_PKA_STRONGEST_BASIC>
-3.387822308972508

> <JCHEM_POLAR_SURFACE_AREA>
182.95999999999995

> <JCHEM_REFRACTIVITY>
176.13489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-3,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3H-phenanthren-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -1.1493   -1.1717    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.4026    4.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    1.1122    4.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2638    1.4029    5.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.7882    3.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    1.8565    4.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    2.4544    2.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7293    3.7986    2.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.7509    1.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3157    1.5642    2.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8034    0.2199    2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.0257    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.9020    2.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.4068    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.4287    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -3.7647    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -4.0847    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -3.0716    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -1.7351    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    1.7707    3.8619 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2763    1.3442    4.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    2.4375    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7788    3.8744    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    2.4372   -0.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2878    3.1374    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    2.4719    1.5680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9117    1.1115    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    0.9466    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.5099    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    1.8440    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    2.8778   -2.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0002    4.3930   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    2.5455   -2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    2.0903   -2.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340    0.7324   -3.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    2.1176   -2.2649 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1579    1.3160   -3.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    1.6194   -2.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.7013   -3.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    2.5392   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.5987   -0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7415    0.2250   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -0.7672   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -0.6336   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -2.0792   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.2278   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -4.4824   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -4.5956   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -3.4570   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.2003   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -0.7711    3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -2.2507    3.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.9045    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    2.4823    6.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    0.9734    6.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    0.9873    6.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    4.2212    3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.7358    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    2.2636    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -2.1997    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -4.5551    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -5.1251    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -3.3204    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -0.9500    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    2.8515    4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.6010    4.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    4.2196   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    4.6217    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    3.9530    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.3796   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    4.2012    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    3.0855   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    3.0414    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -0.9316    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -1.0345    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344   -0.6293    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    4.7380   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    4.6559   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    4.9828   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    2.6352   -3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    1.5259   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    3.2299   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.5054   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    0.2640   -3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    3.1498   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    0.7799   -3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.3348   -3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    0.9832   -4.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    1.6366   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -3.1507   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -5.3698   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -5.5728   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -3.5466   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.3243   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  1
 36 41  1  0
 24 70  1  6
  9 10  1  0
  2  1  2  3
  7  5  1  0
  5  6  2  0
  5  3  1  0
 42 43  1  0
  3 20  1  0
 11 12  1  0
 20 10  1  0
 43 45  1  0
 34 31  1  0
 12 14  1  0
  3  2  1  1
 45 46  2  0
 22  9  1  0
 46 47  1  0
 26 27  1  0
 47 48  2  0
 24 25  1  0
 48 49  1  0
 31 32  1  1
 49 50  2  0
 50 45  1  0
 25 26  1  0
 14 15  2  0
 34 35  1  0
 15 16  1  0
 26  7  1  0
 16 17  2  0
 36 37  1  0
 17 18  1  0
  9  7  1  0
 18 19  2  0
 19 14  1  0
 41 42  1  0
 27 28  1  0
 31 24  1  0
 28 29  1  0
 10 11  1  0
 28 30  2  0
 22 41  1  0
 12 13  2  0
 31 33  1  0
 43 44  2  0
 22 24  1  0
  9 58  1  6
 22 23  1  1
 20 21  1  0
 37 38  1  0
  3  4  1  0
 38 39  1  0
 36 34  1  0
 38 40  2  0
 36 85  1  1
 34 83  1  6
 41 89  1  1
 25 71  1  0
 25 72  1  0
 26 73  1  1
 20 65  1  6
 10 59  1  6
  2 53  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 35 84  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
  4 54  1  0
  4 55  1  0
  4 56  1  0
  8 57  1  0
  1 51  1  0
  1 52  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 21 66  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.149  -1.172   3.745  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.174  -0.403   4.250  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.160   1.112   4.419  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.264   1.403   5.933  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.355   1.788   3.724  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.465   1.857   4.267  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.120   2.454   2.351  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.729   3.799   2.668  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.007   1.751   1.525  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.316   1.564   2.334  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.803   0.220   2.069  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.141   0.026   2.221  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.951   0.902   2.488  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.498  -1.407   2.069  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.547  -2.429   2.185  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.937  -3.765   2.068  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.274  -4.085   1.832  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.225  -3.072   1.718  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.840  -1.735   1.840  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.130   1.771   3.862  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.276   1.344   4.612  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.208   2.438   0.081  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.779   3.874   0.259  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.202   2.437  -0.656  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.288   3.137   0.195  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.457   2.472   1.568  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.912   1.111   1.379  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.251   0.947   1.193  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.568  -0.510   1.047  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.079   1.844   1.141  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.204   2.878  -2.173  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.000   4.393  -2.382  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.584   2.546  -2.810  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.113   2.090  -2.954  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.534   0.732  -3.152  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.264   2.118  -2.265  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.158   1.316  -3.076  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.481   1.619  -2.944  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.312   0.701  -3.787  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.926   2.539  -2.272  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.209   1.599  -0.797  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.742   0.225  -0.783  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.638  -0.767  -0.979  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.845  -0.634  -1.097  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.941  -2.079  -1.054  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.714  -3.228  -1.270  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.105  -4.482  -1.343  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.277  -4.596  -1.206  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.055  -3.457  -0.996  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.450  -2.200  -0.921  0.00  0.00           C+0
HETATM   51  H   UNK     0      -2.094  -0.771   3.394  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.029  -2.251   3.700  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.725  -0.905   4.613  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.279   2.482   6.125  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.575   0.973   6.493  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.184   0.987   6.361  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.478   4.221   3.135  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.381   0.736   1.326  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.083   2.264   1.993  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.502  -2.200   2.369  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.196  -4.555   2.156  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.575  -5.125   1.740  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.268  -3.320   1.536  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.589  -0.950   1.752  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.071   2.852   4.042  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.080   1.601   4.111  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.355   4.220  -0.600  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.001   4.622   0.429  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.471   3.953   1.099  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.506   1.380  -0.689  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.070   4.201   0.325  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.249   3.086  -0.324  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.204   3.041   2.137  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.001  -0.932   0.213  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.333  -1.034   1.977  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.634  -0.629   0.836  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.003   4.738  -2.112  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.136   4.656  -3.438  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.726   4.983  -1.814  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.542   2.635  -3.902  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.907   1.526  -2.572  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.368   3.230  -2.469  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.007   2.505  -3.965  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.232   0.264  -3.534  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.623   3.150  -2.299  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.359   0.780  -3.482  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.995  -0.335  -3.642  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.219   0.983  -4.838  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.210   1.637  -0.352  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.795  -3.151  -1.371  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.712  -5.370  -1.507  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.751  -5.573  -1.266  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.134  -3.547  -0.897  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.076  -1.324  -0.768  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    1    3   53                                                  
CONECT    3    5   20    2    4                                             
CONECT    4    3   54   55   56                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5   26    9                                             
CONECT    8    7   57                                                       
CONECT    9   10   22    7   58                                             
CONECT   10    9   20   11   59                                             
CONECT   11   12   10                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   60                                                  
CONECT   16   15   17   61                                                  
CONECT   17   16   18   62                                                  
CONECT   18   17   19   63                                                  
CONECT   19   18   14   64                                                  
CONECT   20    3   10   21   65                                             
CONECT   21   20   66                                                       
CONECT   22    9   41   24   23                                             
CONECT   23   22   67   68   69                                             
CONECT   24   70   25   31   22                                             
CONECT   25   24   26   71   72                                             
CONECT   26   27   25    7   73                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   74   75   76                                             
CONECT   30   28                                                            
CONECT   31   34   32   24   33                                             
CONECT   32   31   77   78   79                                             
CONECT   33   31   80   81   82                                             
CONECT   34   31   35   36   83                                             
CONECT   35   34   84                                                       
CONECT   36   41   37   34   85                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   86   87   88                                             
CONECT   40   38                                                            
CONECT   41   36   42   22   89                                             
CONECT   42   43   41                                                       
CONECT   43   42   45   44                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47   90                                                  
CONECT   47   46   48   91                                                  
CONECT   48   47   49   92                                                  
CONECT   49   48   50   93                                                  
CONECT   50   49   45   94                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   41                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
   -1.1493   -1.1717    3.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.4026    4.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    1.1122    4.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2638    1.4029    5.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    1.7882    3.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648    1.8565    4.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    2.4544    2.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7293    3.7986    2.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.7509    1.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3157    1.5642    2.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8034    0.2199    2.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.0257    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    0.9020    2.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -1.4068    2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -2.4287    2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -3.7647    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737   -4.0847    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -3.0716    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   -1.7351    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300    1.7707    3.8619 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2763    1.3442    4.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    2.4375    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7788    3.8744    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    2.4372   -0.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2878    3.1374    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572    2.4719    1.5680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9117    1.1115    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    0.9466    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.5099    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    1.8440    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    2.8778   -2.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0002    4.3930   -2.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    2.5455   -2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    2.0903   -2.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340    0.7324   -3.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    2.1176   -2.2649 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1579    1.3160   -3.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    1.6194   -2.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    0.7013   -3.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    2.5392   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.5987   -0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7415    0.2250   -0.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380   -0.7672   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -0.6336   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -2.0792   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.2278   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -4.4824   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -4.5956   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -3.4570   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -2.2003   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -0.7711    3.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -2.2507    3.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.9045    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    2.4823    6.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    0.9734    6.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    0.9873    6.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    4.2212    3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    0.7358    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    2.2636    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -2.1997    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -4.5551    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -5.1251    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677   -3.3204    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -0.9500    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    2.8515    4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.6010    4.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    4.2196   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    4.6217    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    3.9530    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.3796   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703    4.2012    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    3.0855   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    3.0414    2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -0.9316    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -1.0345    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344   -0.6293    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    4.7380   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    4.6559   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    4.9828   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    2.6352   -3.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    1.5259   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    3.2299   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.5054   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320    0.2640   -3.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    3.1498   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    0.7799   -3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.3348   -3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    0.9832   -4.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    1.6366   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -3.1507   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -5.3698   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -5.5728   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -3.5466   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.3243   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  1
 36 41  1  0
 24 70  1  6
  9 10  1  0
  2  1  2  3
  7  5  1  0
  5  6  2  0
  5  3  1  0
 42 43  1  0
  3 20  1  0
 11 12  1  0
 20 10  1  0
 43 45  1  0
 34 31  1  0
 12 14  1  0
  3  2  1  1
 45 46  2  0
 22  9  1  0
 46 47  1  0
 26 27  1  0
 47 48  2  0
 24 25  1  0
 48 49  1  0
 31 32  1  1
 49 50  2  0
 50 45  1  0
 25 26  1  0
 14 15  2  0
 34 35  1  0
 15 16  1  0
 26  7  1  0
 16 17  2  0
 36 37  1  0
 17 18  1  0
  9  7  1  0
 18 19  2  0
 19 14  1  0
 41 42  1  0
 27 28  1  0
 31 24  1  0
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 10 11  1  0
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 22 41  1  0
 12 13  2  0
 31 33  1  0
 43 44  2  0
 22 24  1  0
  9 58  1  6
 22 23  1  1
 20 21  1  0
 37 38  1  0
  3  4  1  0
 38 39  1  0
 36 34  1  0
 38 40  2  0
 36 85  1  1
 34 83  1  6
 41 89  1  1
 25 71  1  0
 25 72  1  0
 26 73  1  1
 20 65  1  6
 10 59  1  6
  2 53  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 35 84  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
  4 54  1  0
  4 55  1  0
  4 56  1  0
  8 57  1  0
  1 51  1  0
  1 52  1  0
 46 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 21 66  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,4AS,4BS,5R,6S,7S,8as,10R,10ar)-6,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-3,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoic acid	Generator

Chemical Formula

C₃₈H₄₄O₁₂

Average Mass

692.7580 Da

Monoisotopic Mass

692.28328 Da

IUPAC Name

(2S,3R,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-3,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate

Traditional Name

(2S,3R,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-3,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3H-phenanthren-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2([H])[C@](O[H])(C(=O)[C@]1(C([H])=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]21C([H])([H])[H]

InChI Identifier

InChI=1S/C38H44O12/c1-8-36(6)30(42)26(49-32(43)22-15-11-9-12-16-22)28-37(7)24(19-25(47-20(2)39)38(28,46)34(36)45)35(4,5)29(41)27(48-21(3)40)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26-,27-,28+,29+,30-,31-,36-,37-,38-/m0/s1

InChI Key

DACRLLRYBIUMQB-YACFWHGXSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Orthosiphon aristatus	LOTUS Database	35616633
Orthosiphon stamineus	JEOL database	Awale, S., et al, J. Nat. Prod. 64, 592 (2001)

Chemical Taxonomy

Classification

Not classified

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	3.17	ALOGPS
logP	4.35	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	182.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.13 m³·mol⁻¹	ChemAxon
Polarizability	69.68 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	Yes	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

8276709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10101176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Awale, S., et al. (2001). Awale, S., et al, J. Nat. Prod. 64, 592 (2001). J. Nat. Prod..

Showing NP-Card for Orthosiphol L (NP0025625)

MOL for NP0025625 (Orthosiphol L)

3D MOL for NP0025625 (Orthosiphol L)

3D SDF for NP0025625 (Orthosiphol L)

3D-SDF for NP0025625 (Orthosiphol L)

PDB for NP0025625 (Orthosiphol L)

3D PDB for NP0025625 (Orthosiphol L)

SMILES for NP0025625 (Orthosiphol L)

INCHI for NP0025625 (Orthosiphol L)

Structure for NP0025625 (Orthosiphol L)

3D Structure for NP0025625 (Orthosiphol L)