NP-MRD: Showing NP-Card for Actephilol A (NP0025449)

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Record Information

Version

2.0

Created at

2021-06-19 17:34:26 UTC

Updated at

2021-06-29 23:50:25 UTC

NP-MRD ID

NP0025449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Actephilol A

Provided By

JEOL Database JEOL Logo

Description

Actephilol A is found in Acetephila excelsa. Actephilol A was first documented in 2001 (Ovenden, S. P. B., et al.). Based on a literature review very few articles have been published on Actephilol A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119343D          

 75 81  0  0  0  0            999 V2000
   -2.7346    4.3241   -6.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    4.8811   -5.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -2.7346    4.3241   -6.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 28  2  0
 28 27  1  0
 40 43  1  0
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 38 39  2  0
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 19 18  1  0
 14 15  1  0
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 16 17  1  0
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  9  8  2  0
 21 58  1  6
 16 14  1  0
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  1 44  1  0
  1 45  1  0
  1 46  1  0
 42 73  1  0
 42 74  1  0
 42 75  1  0
M  END


  Mrv1652306192119343D          

 75 81  0  0  0  0            999 V2000
   -2.7346    4.3241   -6.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    4.8811   -5.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    4.1399   -4.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    2.8461   -4.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    2.1062   -3.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    0.7817   -3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.1322   -4.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    0.0800   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    0.6623   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    1.9535   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    2.7163   -2.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    4.0522   -2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    4.7291   -2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    6.0218   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    6.6348   -1.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    6.7082   -3.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    8.0964   -3.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    6.0652   -4.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    4.7544   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.0439   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -1.3695   -0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3961   -1.8647    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.9567    2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.4449    3.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063   -2.8220    3.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -3.3019    5.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -2.7039    2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -3.0650    3.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -2.9348    2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -3.3351    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -2.4194    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -2.2288   -0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -2.0610    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -2.2039    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.4974    2.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2829   -0.2236    2.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -2.5933    2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -1.1512    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -0.5172    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.7122   -0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5808   -3.1507   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -3.6008   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -1.1756   -1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    3.4239   -7.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    4.1229   -6.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    5.0632   -7.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6973    0.7165   -4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.8832   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    2.3489   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    4.2438   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    6.0321   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    8.1021   -3.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    8.7770   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    8.4858   -4.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    6.6000   -5.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -1.8376   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -2.5183    4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -3.3278    5.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -3.4541    4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257   -3.7421    3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -4.1093    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -2.4674    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -2.4960    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.6465   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -0.3929    3.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    0.1386    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.5889    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -2.3215    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -3.5465    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -2.7719    3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -3.3580   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -3.1815   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -4.6892   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
  8  6  1  0  0  0  0
  6  5  2  0  0  0  0
 23 22  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 27 25  1  0  0  0  0
 11 10  2  0  0  0  0
 25 24  2  0  0  0  0
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 10  9  1  0  0  0  0
 35 38  1  0  0  0  0
 27 34  2  0  0  0  0
 38 40  1  0  0  0  0
 34 33  1  0  0  0  0
 11  5  1  0  0  0  0
 33 31  2  0  0  0  0
 21 20  1  0  0  0  0
 31 29  1  0  0  0  0
  5  4  1  0  0  0  0
 29 28  2  0  0  0  0
 28 27  1  0  0  0  0
 40 43  1  0  0  0  0
 31 32  1  0  0  0  0
  4  3  2  0  0  0  0
 38 39  2  0  0  0  0
  3 19  1  0  0  0  0
 25 26  1  0  0  0  0
 12 11  1  0  0  0  0
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  9  8  2  0  0  0  0
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 16 14  1  0  0  0  0
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 15 53  1  0  0  0  0
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  1 44  1  0  0  0  0
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  1 46  1  0  0  0  0
 42 73  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C([H])=C(C(O[H])=C3[H])C([H])([H])[H])[C@]1([H])OC3=C(O[C@]1(OC([H])([H])[H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C(=C1C([H])=C(OC([H])([H])[H])C2=C(C([H])=C(O[H])C(=C2[H])C([H])([H])[H])C1=C3[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H32O8/c1-15-8-21-23(11-26(15)37)30-24(14-27(21)38)34(4,5)33(39)35(41-7)32(30)42-29-13-20-18(17(3)31(29)43-35)12-28(40-6)22-9-16(2)25(36)10-19(20)22/h8-14,32,36-38H,1-7H3/t32-,35-/m0/s1

> <INCHI_KEY>
VUGWMUHXJGIMLL-SHUZPENHSA-N

> <FORMULA>
C35H32O8

> <MOLECULAR_WEIGHT>
580.633

> <EXACT_MASS>
580.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.4394526461273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,16S)-7,11,26-trihydroxy-16,22-dimethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(18),4(13),5(10),6,8,11,19,21,23(28),24,26,29-dodecaen-15-one

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
8.296237118333334

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.848463815198969

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.999579787550902

> <JCHEM_PKA_STRONGEST_BASIC>
-4.127247318739932

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
161.59230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,16S)-7,11,26-trihydroxy-16,22-dimethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(18),4(13),5(10),6,8,11,19,21,23(28),24,26,29-dodecaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
   -2.7346    4.3241   -6.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    4.8811   -5.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7319    2.8461   -4.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    2.1062   -3.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    0.7817   -3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    0.1322   -4.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    0.0800   -2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    0.6623   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    1.9535   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    2.7163   -2.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1328    4.7291   -2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    6.0218   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1379   -2.4194    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -2.2288   -0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7653   -2.2039    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.4974    2.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2829   -0.2236    2.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5808   -3.1507   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -3.6008   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -1.1756   -1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    3.4239   -7.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    4.1229   -6.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    5.0632   -7.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    2.3903   -5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.0580   -5.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973    0.7165   -4.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.8832   -3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    2.3489   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    4.2438   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    6.0321   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    8.1021   -3.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9436   -2.5183    4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -3.3278    5.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -3.4541    4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257   -3.7421    3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -4.1093    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -2.4674    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -2.4960    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.6465   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0301   -2.7719    3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -3.3580   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -3.1815   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -4.6892   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0
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  8  6  1  0
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 42 75  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      -2.735   4.324  -6.742  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.729   4.881  -5.906  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.288   4.140  -4.834  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.732   2.846  -4.552  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.264   2.106  -3.448  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.737   0.782  -3.176  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.771   0.132  -4.070  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.254   0.080  -2.060  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.302   0.662  -1.240  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.152   1.954  -1.497  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.302   2.716  -2.598  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.171   4.052  -2.876  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.133   4.729  -2.076  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.573   6.022  -2.369  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.500   6.635  -1.573  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.082   6.708  -3.468  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.547   8.096  -3.793  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.136   6.065  -4.271  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.331   4.754  -4.001  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.236   0.044  -0.146  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.008  -1.369  -0.144  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.396  -1.865   1.236  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.590  -1.957   2.247  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.209  -2.445   3.508  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.106  -2.822   3.766  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.432  -3.302   5.010  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.108  -2.704   2.792  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.447  -3.065   3.071  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.473  -2.935   2.127  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.872  -3.335   2.491  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.138  -2.419   0.881  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.053  -2.229  -0.116  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.822  -2.061   0.581  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.765  -2.204   1.513  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.038  -1.497   2.024  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.283  -0.224   2.861  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.040  -2.593   2.445  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.379  -1.151   0.569  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.406  -0.517   0.292  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.458  -1.712  -0.529  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.581  -3.151  -0.577  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.808  -3.601  -1.139  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.747  -1.176  -1.826  0.00  0.00           O+0
HETATM   44  H   UNK     0      -2.372   3.424  -7.249  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.652   4.123  -6.179  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.975   5.063  -7.513  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.466   2.390  -5.206  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.391   0.058  -5.094  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.697   0.717  -4.060  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.033  -0.883  -3.759  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.890   2.349  -0.805  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.553   4.244  -1.203  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.747   6.032  -0.854  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.627   8.102  -3.976  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.316   8.777  -2.967  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.056   8.486  -4.691  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.254   6.600  -5.137  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.634  -1.838  -0.901  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.944  -2.518   4.305  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.634  -3.328   5.562  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.689  -3.454   4.060  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.926  -3.742   3.506  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.235  -4.109   1.807  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.538  -2.467   2.446  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.930  -2.496   0.198  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.648  -1.647  -0.409  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.111  -0.393   3.930  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.312   0.139   2.756  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.618   0.589   2.544  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.068  -2.321   2.178  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.817  -3.547   1.952  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.030  -2.772   3.526  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.860  -3.358  -2.204  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.670  -3.182  -0.612  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.844  -4.689  -1.039  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4   19    2                                                  
CONECT    4    5    3   47                                                  
CONECT    5    6   11    4                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   48   49   50                                             
CONECT    8    6   43    9                                                  
CONECT    9   10   20    8                                                  
CONECT   10   11    9   51                                                  
CONECT   11   10    5   12                                                  
CONECT   12   13   11   19                                                  
CONECT   13   14   12   52                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   53                                                       
CONECT   16   17   18   14                                                  
CONECT   17   16   54   55   56                                             
CONECT   18   19   16   57                                                  
CONECT   19    3   12   18                                                  
CONECT   20   21    9                                                       
CONECT   21   20   22   40   58                                             
CONECT   22   23   34   21                                                  
CONECT   23   22   35   24                                                  
CONECT   24   25   23   59                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   60                                                       
CONECT   27   25   34   28                                                  
CONECT   28   29   27   61                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   62   63   64                                             
CONECT   31   33   29   32                                                  
CONECT   32   31   65                                                       
CONECT   33   34   31   66                                                  
CONECT   34   22   27   33                                                  
CONECT   35   23   38   36   37                                             
CONECT   36   35   67   68   69                                             
CONECT   37   35   70   71   72                                             
CONECT   38   35   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   43   21   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   73   74   75                                             
CONECT   43   40    8                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51   10                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   24                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   42                                                            
CONECT   74   42                                                            
CONECT   75   42                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
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   -1.7319    2.8461   -4.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7372    0.7817   -3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3015    0.6623   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    1.9535   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    2.7163   -2.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1328    4.7291   -2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    6.0218   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    6.6348   -1.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1084   -2.7039    2.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -3.0650    3.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -2.9348    2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -3.3351    2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -2.4194    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -2.2288   -0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -2.0610    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -2.2039    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.4974    2.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2829   -0.2236    2.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -2.5933    2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -1.1512    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -0.5172    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.7122   -0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8895    2.3489   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    4.2438   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    6.0321   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    8.1021   -3.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    8.7770   -2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6337   -3.3278    5.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -3.4541    4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257   -3.7421    3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -4.1093    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -2.4674    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -2.4960    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.6465   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0301   -2.7719    3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -3.3580   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -3.1815   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -4.6892   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₂O₈

Average Mass

580.6330 Da

Monoisotopic Mass

580.20972 Da

IUPAC Name

(3S,16S)-7,11,26-trihydroxy-16,22-dimethoxy-8,14,14,19,25-pentamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{5,10}.0^{20,29}.0^{23,28}]triaconta-1(18),4(13),5(10),6,8,11,19,21,23(28),24,26,29-dodecaen-15-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C3=C1C([H])=C(C(O[H])=C3[H])C([H])([H])[H])[C@]1([H])OC3=C(O[C@]1(OC([H])([H])[H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C(=C1C([H])=C(OC([H])([H])[H])C2=C(C([H])=C(O[H])C(=C2[H])C([H])([H])[H])C1=C3[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H32O8/c1-15-8-21-23(11-26(15)37)30-24(14-27(21)38)34(4,5)33(39)35(41-7)32(30)42-29-13-20-18(17(3)31(29)43-35)12-28(40-6)22-9-16(2)25(36)10-19(20)22/h8-14,32,36-38H,1-7H3/t32-,35-/m0/s1

InChI Key

VUGWMUHXJGIMLL-SHUZPENHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Actephila excelsa	JEOL database	Ovenden, S. P. B., et al, Tetrahedron Letts. 42, 7695 (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	5.85	ALOGPS
logP	8.3	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	161.59 m³·mol⁻¹	ChemAxon
Polarizability	64.44 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8523690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10348232

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ovenden, S. P. B., et al. (2001). Ovenden, S. P. B., et al, Tetrahedron Letts. 42, 7695 (2001). Tetrahedron Lett.

Showing NP-Card for Actephilol A (NP0025449)

MOL for NP0025449 (Actephilol A)

3D MOL for NP0025449 (Actephilol A)

3D SDF for NP0025449 (Actephilol A)

3D-SDF for NP0025449 (Actephilol A)

PDB for NP0025449 (Actephilol A)

3D PDB for NP0025449 (Actephilol A)

SMILES for NP0025449 (Actephilol A)

INCHI for NP0025449 (Actephilol A)

Structure for NP0025449 (Actephilol A)

3D Structure for NP0025449 (Actephilol A)