NP-MRD: Showing NP-Card for Igniaren A (NP0008549)

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Record Information

Version

1.0

Created at

2020-12-09 06:06:33 UTC

Updated at

2021-07-15 17:00:44 UTC

NP-MRD ID

NP0008549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Igniaren A

Provided By

NPAtlas

Description

Igniaren A is found in Phellinus igniarius. It was first documented in 2009 (PMID: 19557671). Based on a literature review very few articles have been published on (2S,6S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-5-one (PMID: 34340252) (PMID: 34337505) (PMID: 34329479) (PMID: 34314179) (PMID: 34369645) (PMID: 34364329).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119563D          

 78 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -5.4957    2.7448   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    3.0841    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    0.5537    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    2.2478    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    1.7083    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 13  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  1
 17 55  1  6
 18 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END


  Mrv1652307012119563D          

 78 81  0  0  0  0            999 V2000
   -7.0025    0.0554   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.3461   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -0.0125   -1.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9277   -1.1276   -0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7417   -2.2594   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -1.4473   -0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4851   -1.8239   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.3968   -0.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7467   -0.4014    1.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3485   -0.4505    1.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4684    0.0712    0.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3584    1.5563    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.3899    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -1.1194    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -1.4567    1.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5453   -0.1571    0.9412 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0235   -0.1790    1.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3281   -0.1563    2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    1.0528    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    1.2225    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    2.0803   -0.2559 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4015    1.7389   -0.5877 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1298    0.2620   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8403   -0.4630   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.0437   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.2217   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.0138   -1.7507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1496   -0.6434   -0.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286   -2.1037   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.0538    0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1357    2.3904    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2186    1.4173    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -0.4274   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9732    0.3172   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660   -0.2661   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    0.8939   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -0.7746    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -2.7986   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -2.3791   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.1661   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -2.8986   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.8721   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    0.5897   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.5240    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.3142    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.1413    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.5149    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.0144    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    2.0409    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.8933   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -1.4321    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -1.8822    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -2.1544    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.6378    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998   -1.1044    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    0.1728    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187   -1.1703    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    0.5056    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    3.0293    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615    2.2886   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    2.2855    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.0858   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -1.3236   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.2257   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.7214   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.5452   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    1.0363   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.6074   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -2.2446   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.5394   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -2.6294    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.4883    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    2.2281    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957    2.7448   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    3.0841    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    0.5537    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    2.2478    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    1.7083    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28  8  1  0  0  0  0
 28 11  1  0  0  0  0
 25 13  1  0  0  0  0
 23 16  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  1  0  0  0
  5 38  1  0  0  0  0
  6 39  1  1  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  6  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  1  0  0  0
 17 55  1  6  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,27,32H,3,9,11,13-17H2,1-2,4-8H3/t20-,21-,22-,23+,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
NNWAYAOFBKDQIA-XKLJGBPTSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.696

> <EXACT_MASS>
438.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.21058378688491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.388452237666666

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.7689396853335

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.718984457140547

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7347161072406888

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
135.4066

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -7.0025    0.0554   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.3461   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -0.0125   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -1.1276   -0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7417   -2.2594   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -1.4473   -0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4851   -1.8239   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.3968   -0.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7467   -0.4014    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.4505    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.0712    0.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3584    1.5563    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.3899    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -1.1194    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -1.4567    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453   -0.1571    0.9412 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0235   -0.1790    1.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3281   -0.1563    2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    1.0528    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    1.2225    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    2.0803   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    1.7389   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    0.2620   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8403   -0.4630   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.0437   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.2217   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.0138   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -0.6434   -0.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286   -2.1037   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.0538    0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1357    2.3904    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2186    1.4173    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -0.4274   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9732    0.3172   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660   -0.2661   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    0.8939   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243   -0.7746    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -2.7986   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -2.3791   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.1661   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -2.8986   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.8721   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131    0.5897   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.5240    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.3142    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.1413    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.5149    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.0144    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    2.0409    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.8933   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -1.4321    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -1.8822    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -2.1544    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.6378    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998   -1.1044    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    0.1728    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187   -1.1703    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    0.5056    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    3.0293    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615    2.2886   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    2.2855    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.0858   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -1.3236   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.2257   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.7214   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.5452   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    1.0363   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.6074   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -2.2446   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.5394   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -2.6294    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.4883    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    2.2281    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957    2.7448   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    3.0841    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    0.5537    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    2.2478    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    1.7083    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
  2 30  1  0
 30 31  1  0
 30 32  1  0
 28  8  1  0
 28 11  1  0
 25 13  1  0
 23 16  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  1
 17 55  1  6
 18 56  1  0
 18 57  1  0
 18 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  1
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.003   0.055  -1.219  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.891   0.346  -0.595  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.549  -0.013  -1.216  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.928  -1.128  -0.422  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.742  -2.259  -0.410  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.520  -1.447  -0.828  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.485  -1.824  -2.258  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.595  -0.397  -0.343  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.747  -0.401   1.192  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.349  -0.451   1.762  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.468   0.071   0.655  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.358   1.556   0.535  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.882  -0.390   0.657  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.440  -1.119   1.595  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.890  -1.457   1.362  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.545  -0.157   0.941  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.024  -0.179   1.073  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.328  -0.156   2.581  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.580   1.053   0.461  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.779   1.222   0.563  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.811   2.080  -0.256  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.402   1.739  -0.588  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.130   0.262  -0.433  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.840  -0.463  -1.545  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.639   0.044  -0.518  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.944   0.222  -1.625  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.477   0.014  -1.751  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.150  -0.643  -0.568  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.229  -2.104  -0.494  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.866   1.054   0.691  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.136   2.390   0.416  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.219   1.417   1.248  0.00  0.00           C+0
HETATM   33  H   UNK     0      -7.066  -0.427  -2.172  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.973   0.317  -0.762  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.666  -0.266  -2.286  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.919   0.894  -1.186  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.924  -0.775   0.647  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.517  -2.799  -1.200  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.278  -2.379  -0.175  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.931  -1.166  -2.919  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.147  -2.899  -2.341  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.524  -1.872  -2.709  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.913   0.590  -0.760  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.216   0.524   1.526  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.285  -1.314   1.544  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.269   0.141   2.701  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.069  -1.515   2.015  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.266   2.014   0.051  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.318   2.041   1.540  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.528   1.893  -0.008  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.888  -1.432   2.445  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.370  -1.882   2.239  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.866  -2.154   0.483  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.163   0.638   1.644  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.500  -1.104   0.702  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.352   0.173   2.787  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.119  -1.170   2.990  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.555   0.506   3.031  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.896   3.029   0.334  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.362   2.289  -1.220  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.747   2.285   0.136  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.094   2.086  -1.603  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.430  -1.324  -1.242  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.527   0.226  -2.122  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.046  -0.721  -2.305  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.461   0.545  -2.539  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.020   1.036  -1.894  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.375  -0.607  -2.689  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.313  -2.245  -0.295  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.053  -2.539  -1.494  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.287  -2.629   0.324  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.258   0.488   1.412  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.057   2.228   0.332  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.496   2.745  -0.593  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.393   3.084   1.218  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.909   0.554   1.173  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.626   2.248   0.638  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.058   1.708   2.314  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5    6   37                                             
CONECT    5    4   38                                                       
CONECT    6    4    7    8   39                                             
CONECT    7    6   40   41   42                                             
CONECT    8    6    9   28   43                                             
CONECT    9    8   10   44   45                                             
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   13   28                                             
CONECT   12   11   48   49   50                                             
CONECT   13   11   14   25                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16   52   53                                             
CONECT   16   15   17   23   54                                             
CONECT   17   16   18   19   55                                             
CONECT   18   17   56   57   58                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   25   16                                             
CONECT   24   23   63   64   65                                             
CONECT   25   23   26   13                                                  
CONECT   26   25   27   66                                                  
CONECT   27   26   28   67   68                                             
CONECT   28   27   29    8   11                                             
CONECT   29   28   69   70   71                                             
CONECT   30    2   31   32   72                                             
CONECT   31   30   73   74   75                                             
CONECT   32   30   76   77   78                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -7.0025    0.0554   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.3461   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -0.0125   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -1.1276   -0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7417   -2.2594   -0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -1.4473   -0.8283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4851   -1.8239   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.3968   -0.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7467   -0.4014    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.4505    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.0712    0.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3584    1.5563    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -0.3899    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -1.1194    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -1.4567    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453   -0.1571    0.9412 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0235   -0.1790    1.0735 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3281   -0.1563    2.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    1.0528    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794    1.2225    0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    2.0803   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    1.7389   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    0.2620   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8403   -0.4630   -1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.0437   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.2217   -1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.0138   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -0.6434   -0.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2286   -2.1037   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.0538    0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1357    2.3904    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2186    1.4173    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0693   -1.5149    2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.0144    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    2.0409    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    1.8933   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -1.4321    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -1.8822    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -2.1544    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.6378    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998   -1.1044    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3516    0.1728    2.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187   -1.1703    2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    0.5056    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    3.0293    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615    2.2886   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    2.2855    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.0858   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -1.3236   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    0.2257   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.7214   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.5452   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    1.0363   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.6074   -2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -2.2446   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.5394   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -2.6294    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575    0.4883    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    2.2281    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4957    2.7448   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    3.0841    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    0.5537    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263    2.2478    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    1.7083    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
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 15 16  1  0
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  2 30  1  0
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 23 16  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  6 39  1  1
  7 40  1  0
  7 41  1  0
  7 42  1  0
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  9 45  1  0
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 12 48  1  0
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 29 69  1  0
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 32 76  1  0
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 32 78  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
22R-Hydroxy-24-methylene-29-norlanost-7, 9(11)-dien-3-one	MeSH

Chemical Formula

C₃₀H₄₆O₂

Average Mass

438.6960 Da

Monoisotopic Mass

438.34978 Da

IUPAC Name

(2S,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

Traditional Name

(2S,6S,7S,11R,14R,15R)-14-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CCC4[C@H](C)C(=O)CC[C@]4(C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C30H46O2/c1-18(2)19(3)17-27(32)21(5)23-11-15-30(8)25-10-9-22-20(4)26(31)13-14-28(22,6)24(25)12-16-29(23,30)7/h10,12,18,20-23,27,32H,3,9,11,13-17H2,1-2,4-8H3/t20-,21-,22?,23+,27+,28-,29+,30-/m0/s1

InChI Key

NNWAYAOFBKDQIA-XKLJGBPTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phellinus igniarius	NPAtlas	19557671

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	6.8	ALOGPS
logP	6.39	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.72	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.41 m³·mol⁻¹	ChemAxon
Polarizability	54.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004157

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28287135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang GJ, Tsai TH, Chang TT, Chou CJ, Lin LC: Lanostanes from Phellinus igniarius and their iNOS inhibitory activities. Planta Med. 2009 Dec;75(15):1602-7. doi: 10.1055/s-0029-1185813. [PubMed:19557671 ]
Liu W, Xue F, Poon MC, Chen L, Jin Z, Zhang L, Yang R: Current status of haemophilia inhibitor management in mainland China: a haemophilia treatment centres survey on treatment preferences and real-world clinical practices. Br J Haematol. 2021 Aug 2. doi: 10.1111/bjh.17677. [PubMed:34340252 ]
Moller T, Engedal MS, Plum LM, Aasvang EK: Reduced Need for Urinary Bladder Catheterization in the Postanesthesia Care Unit After Implementation of an Evidence-based Protocol: A Prospective Cohort Comparison Study. Eur Urol Open Sci. 2021 Feb 16;26:27-34. doi: 10.1016/j.euros.2021.01.013. eCollection 2021 Apr. [PubMed:34337505 ]
Bartsch U, Corbin LJ, Hellmich C, Taylor M, Easey KE, Durant C, Marston HM, Timpson NJ, Jones MW: Schizophrenia-associated variation at ZNF804A correlates with altered experience-dependent dynamics of sleep slow waves and spindles in healthy young adults. Sleep. 2021 Jul 30. pii: 6331689. doi: 10.1093/sleep/zsab191. [PubMed:34329479 ]
Esposito VJ, Liu T, Wang G, Caracciolo A, Vansco MF, Marchetti B, Karsili TNV, Lester MI: Photodissociation Dynamics of CH2OO on Multiple Potential Energy Surfaces: Experiment and Theory. J Phys Chem A. 2021 Aug 5;125(30):6571-6579. doi: 10.1021/acs.jpca.1c03643. Epub 2021 Jul 27. [PubMed:34314179 ]
Ji K, Alharbi KN, Solana-Madruga E, Moyo GT, Ritter C, Attfield JP: Double double to double perovskite transformations in ternary manganese oxides. Angew Chem Int Ed Engl. 2021 Aug 9. doi: 10.1002/anie.202108586. [PubMed:34369645 ]
Patanen M, Abid AR, Pratt ST, Kivimaki A, Trofimov AB, Skitnevskaya AD, Grigoricheva EK, Gromov EV, Powis I, Holland DMP: Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental-theoretical study. J Chem Phys. 2021 Aug 7;155(5):054304. doi: 10.1063/5.0058983. [PubMed:34364329 ]
Branstetter SA, Krebs N, Muscat JE: Household Smoking Restrictions, Time to First Cigarette and Tobacco Dependence. J Smok Cessat. 2021 Apr 15;2021:5517773. doi: 10.1155/2021/5517773. eCollection 2021. [PubMed:34306221 ]
Yang Q, Wang W, Lin Y, Lin Y, Tang Z, Wang J, Tao J, Tang W, Liu W: Correction: Characterization of a carboxyl methyltransferase in Fusarium graminearum provides insights into the biosynthesis of fusarin A. Org Biomol Chem. 2021 Aug 5;19(30):6718. doi: 10.1039/d1ob90103f. [PubMed:34296733 ]
Weber TR, da Silva RL, Cossul S, Alves MSL, Lee SVS, Marques JLB: The use of echocardiography in type 1 diabetes. Rev Port Cardiol. 2021 Jul 19. pii: S0870-2551(21)00249-3. doi: 10.1016/j.repc.2020.11.012. [PubMed:34294474 ]
Liu W, Hou C, Hou M, Xu QQ, Wang H, Gu PP, Sun L, Lv HT, Ding YY: Ultrasonography to detect cardiovascular damage in children with essential hypertension. Cardiovasc Ultrasound. 2021 Jul 21;19(1):26. doi: 10.1186/s12947-021-00257-y. [PubMed:34289865 ]
Gong FX, Zhan G, Han R, Yang Z, Fu X, Xiao R: De-dimerization of PTB is catalyzed by PDI and is involved in the regulation of p53 translation. Nucleic Acids Res. 2021 Aug 17. pii: 6353810. doi: 10.1093/nar/gkab708. [PubMed:34403458 ]
Morbach C, Gelbrich G, Tiffe T, Eichner FA, Christa M, Mattern R, Breunig M, Cejka V, Wagner M, Heuschmann PU, Stork S: Prevalence and determinants of the precursor stages of heart failure: results from the population-based STAAB cohort study. Eur J Prev Cardiol. 2021 Aug 9;28(9):924-934. doi: 10.1177/2047487320922636. [PubMed:34402874 ]

Showing NP-Card for Igniaren A (NP0008549)

MOL for NP0008549 (Igniaren A)

3D MOL for NP0008549 (Igniaren A)

3D SDF for NP0008549 (Igniaren A)

3D-SDF for NP0008549 (Igniaren A)

PDB for NP0008549 (Igniaren A)

3D PDB for NP0008549 (Igniaren A)

SMILES for NP0008549 (Igniaren A)

INCHI for NP0008549 (Igniaren A)

Structure for NP0008549 (Igniaren A)

3D Structure for NP0008549 (Igniaren A)