NP-MRD: Showing NP-Card for Taxumairol H (NP0024239)

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Record Information

Version

2.0

Created at

2021-06-19 16:40:23 UTC

Updated at

2021-06-29 23:48:26 UTC

NP-MRD ID

NP0024239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taxumairol H

Provided By

JEOL Database JEOL Logo

Description

Taxumairol H is found in Taxus mairei and Taxus mairei (LEMEE & LEVL.) S.Y.Hu. . Taxumairol H was first documented in 2002 (Shen, Y.-C., et al.). Based on a literature review very few articles have been published on 2-[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8,10-tris(acetyloxy)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0²,⁶.0¹³,¹⁶]Hexadec-5-en-2-yl]propan-2-yl benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118403D          

 87 91  0  0  0  0            999 V2000
   -4.3494    2.1997    4.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    1.6991    3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    0.7216    3.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.4845    2.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    2.1150    1.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3993    2.9879    0.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9055    3.3352   -0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0355    3.5247   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    2.2761   -1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8153    1.1548   -1.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.7825   -2.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0037    2.0851   -2.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.0377   -1.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8561    1.7475   -0.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9239    2.2231    0.9537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4406    3.6761    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    1.2538    1.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7326   -0.0496    1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.7528    3.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.0244    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -0.3957    4.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.0690    1.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1445    2.3089    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    2.7891    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    4.0455    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    2.2829    3.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.3485    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.9871    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.0097    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.4624   -1.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0311   -2.5959   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.2780   -2.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6065    1.0029   -1.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0181    1.6122   -1.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5824    2.7312   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.1752   -3.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    0.5069   -1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    0.6680   -2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.6714   -2.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.6033   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -1.4869   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.6704   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -2.9672   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -2.0803   -2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -0.8963   -2.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.5813    5.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    3.2311    4.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    2.1318    5.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    1.0749    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712    2.4781    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    3.9220    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    4.3029   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    2.6204   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.5384   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    3.8548   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    2.5555   -3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    3.0418   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.6569   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    3.8961    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    3.8754    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    4.4305    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.6621    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -2.5580    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -2.6675    3.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.8004    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    0.4416    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    3.8140    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    4.4929    3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    4.7644    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.5785    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -2.5946    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -2.6977    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.7224   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -2.8395   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -0.4252   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.2451   -3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    2.3183    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    3.4870   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    3.2715   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    2.5465   -3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.4152   -3.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    3.0248   -3.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -1.2555   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -3.3577    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -3.8881   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986   -2.3088   -3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.2038   -3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 37 38  1  0  0  0  0
 33 27  1  0  0  0  0
 38 40  1  0  0  0  0
 13 12  1  0  0  0  0
 40 41  2  0  0  0  0
 27 28  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 15  5  1  0  0  0  0
 43 44  1  0  0  0  0
  9  7  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
  7  6  1  0  0  0  0
 38 39  2  0  0  0  0
  6  5  1  0  0  0  0
 30 31  1  0  0  0  0
 13 33  1  0  0  0  0
  9 10  1  6  0  0  0
 28 30  1  0  0  0  0
  7  8  1  0  0  0  0
 27 22  1  0  0  0  0
 17 18  1  0  0  0  0
 30 32  1  0  0  0  0
 14 58  1  1  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  6  0  0  0
 32 33  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
  4  2  1  0  0  0  0
 12 11  1  0  0  0  0
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 33 34  1  6  0  0  0
  2  3  2  0  0  0  0
  9 11  1  0  0  0  0
 18 19  1  0  0  0  0
 34 35  1  0  0  0  0
 19 20  1  0  0  0  0
  9 14  1  0  0  0  0
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 34 36  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
   -4.3494    2.1997    4.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    1.6991    3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    0.7216    3.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.4845    2.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    2.1150    1.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3993    2.9879    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    3.3352   -0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0355    3.5247   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    2.2761   -1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8153    1.1548   -1.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.7825   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    2.0851   -2.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.0377   -1.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8561    1.7475   -0.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9239    2.2231    0.9537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4406    3.6761    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    1.2538    1.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7326   -0.0496    1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5429   -2.0244    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -0.3957    4.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.0690    1.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1445    2.3089    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    2.7891    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    4.0455    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    2.2829    3.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.3485    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.9871    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.0097    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.4624   -1.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0311   -2.5959   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.2780   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0628   -0.8963   -2.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1987    3.0418   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.6569   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    3.8961    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    3.8754    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192118403D          

 87 91  0  0  0  0            999 V2000
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 25 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C2[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@]([H])(OC([H])([H])[C@]4(O[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])OC(=O)C([H])([H])[H])[C@@]2(C1([H])[H])C(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)45-29(39)20-11-9-8-10-12-20)24(16)25(43-18(3)35)27(44-19(4)36)31(7)23(42-17(2)34)13-22(38)33(40)15-41-28(32)26(31)33/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1

> <INCHI_KEY>
BLGTYTHSUARYLI-KNIUGVHDSA-N

> <FORMULA>
C33H42O12

> <MOLECULAR_WEIGHT>
630.687

> <EXACT_MASS>
630.267626792

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0752252690062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8,10-tris(acetyloxy)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-5-en-2-yl]propan-2-yl benzoate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
0.4774680523333331

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.308244663721805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.737067726813471

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9929232174257185

> <JCHEM_POLAR_SURFACE_AREA>
175.12

> <JCHEM_REFRACTIVITY>
155.54329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8,10-tris(acetyloxy)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-5-en-2-yl]propan-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
   -4.3494    2.1997    4.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    1.6991    3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    0.7216    3.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.4845    2.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    2.1150    1.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3993    2.9879    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    3.3352   -0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0355    3.5247   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    2.2761   -1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8153    1.1548   -1.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.7825   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    2.0851   -2.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.0377   -1.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8561    1.7475   -0.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9239    2.2231    0.9537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4406    3.6761    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    1.2538    1.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7326   -0.0496    1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.7528    3.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.0244    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1445    2.3089    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8912   -0.9871    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.0097    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.4624   -1.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0311   -2.5959   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6065    1.0029   -1.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0181    1.6122   -1.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5824    2.7312   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.1752   -3.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    0.5069   -1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    0.6680   -2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.6714   -2.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.6033   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168   -1.4869   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.6704   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747   -2.9672   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -2.0803   -2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -0.8963   -2.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133    1.5813    5.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1987    3.0418   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3946    3.8961    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    3.8754    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    4.4305    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    1.6621    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -2.5580    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -2.6675    3.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.8004    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    0.4416    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    3.8140    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    4.4929    3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    4.7644    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -1.5785    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853   -2.5946    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309   -2.6977    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.7224   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -2.8395   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -0.4252   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8357    3.4870   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    3.2715   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9320   -1.2555   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104   -3.3577    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -3.8881   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986   -2.3088   -3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.2038   -3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
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 13 12  1  0
 40 41  2  0
 27 28  2  0
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  9 10  1  6
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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      -4.349   2.200   4.952  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.364   1.699   3.541  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.991   0.722   3.160  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.568   2.485   2.764  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.435   2.115   1.373  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.399   2.988   0.555  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.906   3.335  -0.848  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.035   3.525  -1.706  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.978   2.276  -1.445  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.815   1.155  -1.811  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.257   2.783  -2.690  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.004   2.085  -2.687  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.560   2.038  -1.309  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.856   1.748  -0.529  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.924   2.223   0.954  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.441   3.676   1.197  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.087   1.254   1.879  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.733  -0.050   1.852  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.777  -0.753   3.014  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.543  -2.024   2.816  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.288  -0.396   4.075  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.430   1.069   1.552  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.145   2.309   1.568  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.494   2.789   2.794  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.297   4.045   2.646  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.203   2.283   3.866  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.687   0.349   0.235  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.891  -0.987   0.137  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.081  -2.010   1.212  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.873  -1.462  -1.281  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.031  -2.596  -1.407  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.254  -0.278  -2.004  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.607   1.003  -1.169  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.018   1.612  -1.717  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.582   2.731  -0.824  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.882   2.175  -3.152  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.987   0.507  -1.716  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.276   0.668  -2.101  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.794   1.671  -2.560  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.016  -0.603  -1.922  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.717  -1.487  -0.878  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.443  -2.670  -0.736  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.475  -2.967  -1.628  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.787  -2.080  -2.658  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.063  -0.896  -2.804  0.00  0.00           C+0
HETATM   46  H   UNK     0      -5.013   1.581   5.563  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.709   3.231   4.984  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.337   2.132   5.357  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.753   1.075   1.224  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.371   2.478   0.504  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.621   3.922   1.089  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.397   4.303  -0.816  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.342   2.620  -1.927  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.264   0.538  -2.330  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.038   3.855  -2.648  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.783   2.555  -3.623  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.199   3.042  -1.081  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.985   0.657  -0.507  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.395   3.896   2.270  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.449   3.875   0.791  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.098   4.431   0.765  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.157   1.662   2.895  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.166  -2.558   1.940  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.408  -2.668   3.690  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.605  -1.800   2.697  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.852   0.442   2.345  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.268   3.814   2.204  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.454   4.493   3.631  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.754   4.764   2.027  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.195  -1.579   2.208  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.985  -2.595   1.014  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.231  -2.698   1.243  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.871  -1.722  -1.639  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.027  -2.840  -2.348  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.833  -0.425  -2.078  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.604  -0.245  -3.039  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.029   2.318   0.085  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.836   3.487  -0.573  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.396   3.272  -1.321  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.834   2.547  -3.543  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.556   1.415  -3.867  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.195   3.025  -3.193  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.932  -1.256  -0.164  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.210  -3.358   0.074  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.042  -3.888  -1.514  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.599  -2.309  -3.345  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.316  -0.204  -3.604  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   15    6    4   49                                             
CONECT    6    7    5   50   51                                             
CONECT    7    9    6    8   52                                             
CONECT    8    7   53                                                       
CONECT    9    7   10   11   14                                             
CONECT   10    9   54                                                       
CONECT   11   12    9   55   56                                             
CONECT   12   13   11                                                       
CONECT   13   12   33   14   57                                             
CONECT   14   15   58    9   13                                             
CONECT   15   14    5   17   16                                             
CONECT   16   15   59   60   61                                             
CONECT   17   18   22   15   62                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   63   64   65                                             
CONECT   21   19                                                            
CONECT   22   27   17   23   66                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24   67   68   69                                             
CONECT   26   24                                                            
CONECT   27   33   28   22                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28   70   71   72                                             
CONECT   30   31   28   32   73                                             
CONECT   31   30   74                                                       
CONECT   32   30   33   75   76                                             
CONECT   33   27   13   32   34                                             
CONECT   34   33   35   36   37                                             
CONECT   35   34   77   78   79                                             
CONECT   36   34   80   81   82                                             
CONECT   37   38   34                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42   83                                                  
CONECT   42   41   43   84                                                  
CONECT   43   42   44   85                                                  
CONECT   44   43   45   86                                                  
CONECT   45   44   40   87                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
   -4.3494    2.1997    4.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3641    1.6991    3.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    0.7216    3.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.4845    2.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353    2.1150    1.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3993    2.9879    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    3.3352   -0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0355    3.5247   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    2.2761   -1.4453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8153    1.1548   -1.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.7825   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    2.0851   -2.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.0377   -1.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8561    1.7475   -0.5288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9239    2.2231    0.9537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4406    3.6761    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    1.2538    1.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7326   -0.0496    1.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.7528    3.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -2.0244    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -0.3957    4.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    1.0690    1.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1445    2.3089    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    2.7891    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    4.0455    2.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    2.2829    3.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    0.3485    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.9871    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -2.0097    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.4624   -1.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0311   -2.5959   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.2780   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    1.0029   -1.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0181    1.6122   -1.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5824    2.7312   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.1752   -3.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    0.5069   -1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7938    1.6714   -2.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1657   -2.5580    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -2.6675    3.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.8004    2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    0.4416    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    3.8140    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    4.4929    3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2309   -2.6977    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.7224   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -2.8395   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -0.4252   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2104   -3.3577    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -3.8881   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986   -2.3088   -3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.2038   -3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 37 38  1  0
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  1 46  1  0
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 25 69  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8,10-Tris(acetyloxy)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0,.0,]hexadec-5-en-2-yl]propan-2-yl benzoic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₂

Average Mass

630.6870 Da

Monoisotopic Mass

630.26763 Da

IUPAC Name

2-[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8,10-tris(acetyloxy)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-5-en-2-yl]propan-2-yl benzoate

Traditional Name

2-[(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-7,8,10-tris(acetyloxy)-4,12,13-trihydroxy-5,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-5-en-2-yl]propan-2-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C2[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@]([H])(OC([H])([H])[C@]4(O[H])[C@@]([H])(O[H])C([H])([H])[C@]3([H])OC(=O)C([H])([H])[H])[C@@]2(C1([H])[H])C(OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)45-29(39)20-11-9-8-10-12-20)24(16)25(43-18(3)35)27(44-19(4)36)31(7)23(42-17(2)34)13-22(38)33(40)15-41-28(32)26(31)33/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1

InChI Key

BLGTYTHSUARYLI-KNIUGVHDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Taxus mairei	JEOL database	Shen, Y.-C., et al, Chem. Pharm. Bull. 50, 781 (2002)
Taxus mairei (LEMEE & LEVL.) S.Y.Hu.	Plant	KNApSAcK

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	1.87	ALOGPS
logP	0.48	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.54 m³·mol⁻¹	ChemAxon
Polarizability	64.08 Å³	ChemAxon
Number of Rings	5	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

9988881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11814223

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, Y.-C., et al. (2002). Shen, Y.-C., et al, Chem. Pharm. Bull. 50, 781 (2002). Chem. Pharm. Bull..

Showing NP-Card for Taxumairol H (NP0024239)

MOL for NP0024239 (Taxumairol H)

3D MOL for NP0024239 (Taxumairol H)

3D SDF for NP0024239 (Taxumairol H)

3D-SDF for NP0024239 (Taxumairol H)

PDB for NP0024239 (Taxumairol H)

3D PDB for NP0024239 (Taxumairol H)

SMILES for NP0024239 (Taxumairol H)

INCHI for NP0024239 (Taxumairol H)

Structure for NP0024239 (Taxumairol H)

3D Structure for NP0024239 (Taxumairol H)