NP-MRD: Showing NP-Card for Orthosiphol U (NP0026369)

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Record Information

Version

2.0

Created at

2021-06-19 18:15:45 UTC

Updated at

2021-06-29 23:51:52 UTC

NP-MRD ID

NP0026369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Orthosiphol U

Provided By

JEOL Database JEOL Logo

Description

Orthosiphol U is found in Orthosiphon stamineus. Orthosiphol U was first documented in 2003 (Awale, S., et al.). Based on a literature review very few articles have been published on Orthosiphol U.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120153D          

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M  END

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   -2.3802   -4.1738    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    0.0040    4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.0950    3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.3862    4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    2.9683    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    2.3670    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.6213    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    2.5250    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    4.4749   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    5.7965   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    4.4261   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.4662    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.7451    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    3.0906    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    2.6214    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.6397    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.8884   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    3.0083   -5.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    3.4160   -5.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.6986   -4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.5781   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 35  1  0
 11 59  1  6
  9 11  1  0
  3  4  1  0
 18 19  1  1
 30 25  1  0
  9 10  1  1
 30 35  1  0
 22 24  1  6
  8  6  1  0
  2  1  2  3
 18 20  1  0
 20 21  2  0
 20  3  1  0
 36 37  1  0
  3  5  1  0
 37 39  1  0
 37 38  2  0
  5  6  1  0
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 25 22  1  0
 40 41  1  0
  3  2  1  6
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 13 18  1  0
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 22 23  1  0
 14 15  1  0
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 15 16  1  0
 13 14  1  0
 15 17  2  0
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  5 52  1  0
  6 53  1  1
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 23 67  1  0
 23 68  1  0
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 28 74  1  0
 28 75  1  0
 28 76  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
M  END


  Mrv1652306192120153D          

 86 89  0  0  0  0            999 V2000
    0.1290   -1.6298   -4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -2.3822   -3.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -3.5726   -2.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1241   -4.8271   -3.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -3.8337   -1.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8557   -2.7948   -0.8332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9312   -2.0150   -1.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -1.8563   -0.4032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0094   -0.9740    0.9216 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2811   -1.9060    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.0532    1.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5703   -0.9023    1.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8223   -1.7216   -0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0153   -0.8167   -1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680   -0.3091   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092    0.5670   -2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -0.5163   -0.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -2.6491   -0.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5288   -3.6911    0.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -3.3992   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -3.8817   -1.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.0756    2.2490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2479    0.5505    3.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    2.0605    2.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    1.8927    2.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0072    2.7418    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    4.0111    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    4.7158   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    4.5174    1.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    0.9898    1.8859 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5420    1.8360    1.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    1.2937    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.2569    1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.1945    2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -0.0317    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0501    0.6764   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    0.9932   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116    0.7971   -0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.6551   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    2.0630   -3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    2.6950   -4.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    2.9236   -4.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    2.5209   -4.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    1.8873   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -1.7988   -3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.8084   -4.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -2.1393   -4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -5.0197   -4.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -5.7184   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -4.7247   -4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2513   -3.3451    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -2.5435   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -1.1218   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -2.6345    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -2.4597    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.3786    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3250    0.9478   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -4.1738    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    0.0040    4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.0950    3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.3862    4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    2.9683    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    2.3670    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058    1.6213    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    2.5250    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    4.4749   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    5.7965   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    4.4261   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.4662    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.7451    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    3.0906    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    2.6214    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.6397    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.8884   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    3.0083   -5.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    3.4160   -5.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.6986   -4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.5781   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 35  1  0  0  0  0
 11 59  1  6  0  0  0
  9 11  1  0  0  0  0
  3  4  1  0  0  0  0
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 30 25  1  0  0  0  0
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  8  6  1  0  0  0  0
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 20  3  1  0  0  0  0
 36 37  1  0  0  0  0
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  5  6  1  0  0  0  0
 39 40  2  0  0  0  0
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  3  2  1  6  0  0  0
 41 42  2  0  0  0  0
  9  8  1  0  0  0  0
 42 43  1  0  0  0  0
  6  7  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 11 12  1  0  0  0  0
 35 36  1  0  0  0  0
 31 32  1  0  0  0  0
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 30 31  1  0  0  0  0
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 13 18  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
  8 18  1  0  0  0  0
 27 28  1  0  0  0  0
 22 23  1  0  0  0  0
 14 15  1  0  0  0  0
 22 11  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
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 35 81  1  6  0  0  0
 12 60  1  0  0  0  0
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  8 55  1  6  0  0  0
  5 51  1  0  0  0  0
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  2 47  1  0  0  0  0
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 23 67  1  0  0  0  0
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  4 48  1  0  0  0  0
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 19 66  1  0  0  0  0
 10 56  1  0  0  0  0
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 24 70  1  0  0  0  0
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  1 46  1  0  0  0  0
 40 82  1  0  0  0  0
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 42 84  1  0  0  0  0
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 33 78  1  0  0  0  0
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 28 74  1  0  0  0  0
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 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@](C([H])=C([H])[H])(C(=O)[C@]2(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,21-27,37,40H,1,15-16H2,2-8H3/t21-,22+,23-,24+,25-,26-,27+,31+,32+,33+/m1/s1

> <INCHI_KEY>
VXLLVGCAWRWNCI-FQNFDSBVSA-N

> <FORMULA>
C33H42O11

> <MOLECULAR_WEIGHT>
614.688

> <EXACT_MASS>
614.272712172

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.18238737432989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,3,9-tris(acetyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.2182762806666654

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.87055740811973

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818859626695144

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8989492693854215

> <JCHEM_POLAR_SURFACE_AREA>
162.73000000000002

> <JCHEM_REFRACTIVITY>
154.25689999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,3,9-tris(acetyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    0.1290   -1.6298   -4.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -2.3822   -3.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -3.5726   -2.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3116    0.7971   -0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7353    2.0630   -3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    2.6950   -4.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8837   -2.1393   -4.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -5.0197   -4.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -5.7184   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -4.7247   -4.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7477   -2.5435   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -1.1218   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -2.6345    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -2.4597    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.3786    3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.5130    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338   -1.5682    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -0.2482    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -2.3277    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    1.4144   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -0.0122   -3.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250    0.9478   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -4.1738    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    0.0040    4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.0950    3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.3862    4.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3058    1.6213    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    2.5250    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    4.4749   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    5.7965   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    4.4261   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.4662    2.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.7451    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    3.0906    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    2.6214    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.6397    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.8884   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    3.0083   -5.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    3.4160   -5.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    2.6986   -4.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    1.5781   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 35  1  0
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  3  4  1  0
 18 19  1  1
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  9 10  1  1
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 37 39  1  0
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 16 65  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       0.129  -1.630  -4.054  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.890  -2.382  -3.618  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.828  -3.573  -2.675  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.124  -4.827  -3.527  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.482  -3.834  -1.903  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.856  -2.795  -0.833  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.931  -2.015  -1.343  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.299  -1.856  -0.403  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.009  -0.974   0.922  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.281  -1.906   2.128  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.283  -0.053   1.149  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.570  -0.902   1.260  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.822  -1.722  -0.014  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.015  -0.817  -1.127  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.268  -0.309  -1.285  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.309   0.567  -2.499  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.219  -0.516  -0.547  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.628  -2.649  -0.334  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.529  -3.691   0.651  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.948  -3.399  -1.641  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.074  -3.882  -1.815  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.169   1.076   2.249  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.248   0.551   3.699  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.367   2.061   2.100  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.149   1.893   2.053  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.007   2.742   0.885  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.489   4.011   0.983  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.350   4.716  -0.331  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.983   4.517   1.980  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.388   0.990   1.886  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.542   1.836   1.677  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.741   1.294   2.025  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.848   2.257   1.728  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.895   0.195   2.541  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.236  -0.032   0.725  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.050   0.676  -0.526  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.147   0.993  -1.252  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.312   0.797  -0.943  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.734   1.655  -2.520  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.735   2.063  -3.411  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.397   2.695  -4.609  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.058   2.924  -4.924  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.054   2.521  -4.045  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.389   1.887  -2.845  0.00  0.00           C+0
HETATM   45  H   UNK     0       1.157  -1.799  -3.753  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.044  -0.808  -4.744  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.884  -2.139  -4.001  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.317  -5.020  -4.244  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.233  -5.718  -2.897  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.056  -4.725  -4.097  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.369  -4.793  -1.377  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.314  -3.979  -2.605  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.251  -3.345   0.024  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.748  -2.543  -1.288  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.414  -1.122  -1.211  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.063  -2.635   1.901  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.596  -2.460   2.465  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.658  -1.379   3.001  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.391   0.513   0.211  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.534  -1.568   2.127  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.433  -0.248   1.413  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.726  -2.328   0.137  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.632   1.414  -2.367  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.032  -0.012  -3.384  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.325   0.948  -2.638  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.380  -4.174   0.644  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.361   0.004   4.014  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.118  -0.095   3.852  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.346   1.386   4.403  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.203   2.968   2.693  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.517   2.367   1.059  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.306   1.621   2.454  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.298   2.525   2.938  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.613   4.475  -0.790  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.380   5.797  -0.166  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.170   4.426  -0.991  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.535   0.466   2.835  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.809   1.745   1.829  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.810   3.091   2.433  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.764   2.621   0.701  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.145  -0.640   0.666  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.783   1.888  -3.174  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.180   3.008  -5.296  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.798   3.416  -5.858  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.989   2.699  -4.293  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.409   1.578  -2.174  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    1    3   47                                                  
CONECT    3    4   20    5    2                                             
CONECT    4    3   48   49   50                                             
CONECT    5    3    6   51   52                                             
CONECT    6    8    5    7   53                                             
CONECT    7    6   54                                                       
CONECT    8    6    9   18   55                                             
CONECT    9   35   11   10    8                                             
CONECT   10    9   56   57   58                                             
CONECT   11   59    9   12   22                                             
CONECT   12   11   13   60   61                                             
CONECT   13   12   18   14   62                                             
CONECT   14   15   13                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   63   64   65                                             
CONECT   17   15                                                            
CONECT   18   19   20   13    8                                             
CONECT   19   18   66                                                       
CONECT   20   18   21    3                                                  
CONECT   21   20                                                            
CONECT   22   24   25   23   11                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   70   71   72                                             
CONECT   25   30   22   26   73                                             
CONECT   26   27   25                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27   74   75   76                                             
CONECT   29   27                                                            
CONECT   30   25   35   31   77                                             
CONECT   31   32   30                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   78   79   80                                             
CONECT   34   32                                                            
CONECT   35    9   30   36   81                                             
CONECT   36   37   35                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41   82                                                  
CONECT   41   40   42   83                                                  
CONECT   42   41   43   84                                                  
CONECT   43   42   44   85                                                  
CONECT   44   43   39   86                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   19                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₁

Average Mass

614.6880 Da

Monoisotopic Mass

614.27271 Da

IUPAC Name

(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,3,9-tris(acetyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-tetradecahydrophenanthren-4-yl benzoate

Traditional Name

(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,3,9-tris(acetyloxy)-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@](C([H])=C([H])[H])(C(=O)[C@]2(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,21-27,37,40H,1,15-16H2,2-8H3/t21-,22+,23-,24+,25-,26-,27+,31+,32+,33+/m1/s1

InChI Key

VXLLVGCAWRWNCI-FQNFDSBVSA-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 stamineus	JEOL database	Awale, S., et al, J. Nat. Prod. 66, 255 (2003)

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
Pimarane diterpenoid
Hydrophenanthrene
Phenanthrene
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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	2.82	ALOGPS
logP	3.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	154.26 m³·mol⁻¹	ChemAxon
Polarizability	62.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

552826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

637182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Awale, S., et al. (2003). Awale, S., et al, J. Nat. Prod. 66, 255 (2003). J. Nat. Prod..

Showing NP-Card for Orthosiphol U (NP0026369)

MOL for NP0026369 (Orthosiphol U)

3D MOL for NP0026369 (Orthosiphol U)

3D SDF for NP0026369 (Orthosiphol U)

3D-SDF for NP0026369 (Orthosiphol U)

PDB for NP0026369 (Orthosiphol U)

3D PDB for NP0026369 (Orthosiphol U)

SMILES for NP0026369 (Orthosiphol U)

INCHI for NP0026369 (Orthosiphol U)

Structure for NP0026369 (Orthosiphol U)

3D Structure for NP0026369 (Orthosiphol U)