NP-MRD: Showing NP-Card for 5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol (NP0007270)

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Record Information

Version

2.0

Created at

2020-12-09 04:06:42 UTC

Updated at

2021-07-15 16:57:08 UTC

NP-MRD ID

NP0007270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol

Provided By

NPAtlas

Description

CHEMBL249911 belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. 5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol is found in Stereum hirsutum. Based on a literature review very few articles have been published on CHEMBL249911.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118393D          

 70 74  0  0  0  0            999 V2000
    6.7095   -0.2131    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    0.7909   -0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5386   -1.0270    0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
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 28 68  1  0
 28 69  1  0
 28 70  1  0
M  END


  Mrv1652306242118393D          

 70 74  0  0  0  0            999 V2000
    6.7095   -0.2131    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    0.7909   -0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8407    1.4261   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228    0.2182   -1.3109 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5905   -0.3897   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.3868   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -1.0270    0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6444   -2.1140    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.0840    0.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7128    1.1312   -0.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4543    0.8320   -1.5016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5021    0.7249   -0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9065    0.5459   -0.6360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2416   -0.3673   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.5064   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    0.3534   -0.9492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7929    0.3257   -1.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6283    0.9185   -0.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2645   -0.1039    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751    1.6772    0.8166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7568    0.7838    1.4405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0528   -0.1212    0.4777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4467   -1.5693    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.0303    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -0.2538    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -0.1122    1.8914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1625   -0.3276    0.4935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1262   -1.7299    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    1.6301   -1.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    1.7475   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    0.1050    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -0.3469    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -1.1912    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317    1.5876    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551    0.8653   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524    1.2606    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6994    2.5051   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    1.0791   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605   -0.4547   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -0.8636   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    0.0657    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -1.4039   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -2.3395    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.8157    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -3.1053    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.4708    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.1227   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    1.0695   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.6796   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.1199   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.6942    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -0.8527   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -1.1443   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412    0.9339   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123   -0.7127   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4132    1.5734   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2128    0.0378    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975    1.9962    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731    2.6145    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    1.4298    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2534    0.1741    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -2.2199    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -1.9662   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -1.6840    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -0.6188    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.9341    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.8702    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -2.3605    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -1.8656   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -2.1333   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 16 29  1  1  0  0  0
 29 30  1  0  0  0  0
 27  9  1  0  0  0  0
 27 12  1  0  0  0  0
 24 13  1  0  0  0  0
 13 30  1  6  0  0  0
 22 16  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  1  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  6  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  1  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  1  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  6  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C3=C([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@]33OO[C@]2(C([H])=C3[H])C1([H])[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,12,15-16,18-22,28H,7,9-11,13-14,17H2,1-5H3/b8-6+/t19-,20+,21-,22-,24-,25-,26-,27+/m1/s1

> <INCHI_KEY>
CAUMZAZCOGASOU-LRCFNPBWSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.614

> <EXACT_MASS>
412.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.775699057739565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R,3E)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-13-ol

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
5.733294

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.14787838866792

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7341179927966524

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
123.04849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R,3E)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-13-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
    6.7095   -0.2131    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    0.7909   -0.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8407    1.4261   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228    0.2182   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.3897   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.3868   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386   -1.0270    0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6444   -2.1140    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.0840    0.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7128    1.1312   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    0.8320   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.7249   -0.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9065    0.5459   -0.6360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2416   -0.3673   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -0.5064   -1.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    0.3534   -0.9492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7929    0.3257   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6283    0.9185   -0.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2645   -0.1039    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7751    1.6772    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4467   -1.5693    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    0.0303    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -0.2538    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1625   -0.3276    0.4935 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3016    0.1050    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5524    1.2606    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2860    0.0657    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -1.4039   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1604   -1.8157    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -3.1053    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.4708    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.1227   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6157    1.0695   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.6796   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.1199   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    1.6942    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -0.8527   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2534    0.1741    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676   -2.2199    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528   -1.9662   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -1.6840    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -0.6188    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.9341    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.8702    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -2.3605    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -1.8656   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -2.1333   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 16 29  1  1
 29 30  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 13 30  1  6
 22 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
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 14 52  1  0
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 18 56  1  6
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 23 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.710  -0.213   1.038  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.498   0.791  -0.065  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.841   1.426  -0.397  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.923   0.218  -1.311  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.590  -0.390  -1.210  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.915  -0.387  -0.070  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.539  -1.027   0.001  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.644  -2.114   1.037  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.596   0.084   0.411  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.713   1.131  -0.682  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.454   0.832  -1.502  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.502   0.725  -0.352  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.907   0.546  -0.636  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.242  -0.367  -1.771  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.578  -0.506  -1.923  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.341   0.353  -0.949  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.793   0.326  -1.280  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.628   0.919  -0.194  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.264  -0.104   0.524  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.775   1.677   0.817  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.757   0.784   1.440  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.053  -0.121   0.478  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.447  -1.569   0.664  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.561   0.030   0.624  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.916  -0.254   1.718  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.434  -0.112   1.891  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.163  -0.328   0.494  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.126  -1.730   0.121  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.838   1.630  -1.072  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.564   1.748  -0.906  0.00  0.00           O+0
HETATM   31  H   UNK     0       6.302   0.105   2.016  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.819  -0.347   1.190  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.261  -1.191   0.736  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.832   1.588   0.369  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.255   0.865  -1.259  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.552   1.261   0.451  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.699   2.505  -0.603  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.819   1.079  -2.043  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.660  -0.455  -1.824  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.134  -0.864  -2.103  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.286   0.066   0.822  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.337  -1.404  -1.008  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.713  -2.340   1.312  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.160  -1.816   1.981  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.262  -3.105   0.652  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.973   0.471   1.385  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.543   2.123  -0.211  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.616   1.069  -1.277  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.171   1.680  -2.142  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.566  -0.120  -2.053  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.380   1.694   0.222  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.525  -0.853  -2.389  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.032  -1.144  -2.641  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.941   0.934  -2.200  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.112  -0.713  -1.534  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.413   1.573  -0.582  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.213   0.038   1.503  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.497   1.996   1.624  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.373   2.615   0.398  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.013   1.430   1.960  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.253   0.174   2.240  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.568  -2.220   0.851  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.953  -1.966  -0.233  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.099  -1.684   1.572  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.482  -0.619   2.570  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.100  -0.934   2.542  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.156   0.870   2.292  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.019  -2.361   1.050  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.187  -1.866  -0.133  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.457  -2.133  -0.724  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4   34                                             
CONECT    3    2   35   36   37                                             
CONECT    4    2    5   38   39                                             
CONECT    5    4    6   40                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8    9   42                                             
CONECT    8    7   43   44   45                                             
CONECT    9    7   10   27   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   27   51                                             
CONECT   13   12   14   24   30                                             
CONECT   14   13   15   52                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   17   29   22                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   20   56                                             
CONECT   19   18   57                                                       
CONECT   20   18   21   58   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   21   23   24   16                                             
CONECT   23   22   62   63   64                                             
CONECT   24   22   25   13                                                  
CONECT   25   24   26   65                                                  
CONECT   26   25   27   66   67                                             
CONECT   27   26   28    9   12                                             
CONECT   28   27   68   69   70                                             
CONECT   29   16   30                                                       
CONECT   30   29   13                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
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    1.5963    0.0840    0.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7128    1.1312   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    0.8320   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9065    0.5459   -0.6360 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
  5  6  2  0
  6  7  1  0
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  9 10  1  0
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 12 13  1  0
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 22 23  1  6
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 16 29  1  1
 29 30  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 13 30  1  6
 22 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 14 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  6
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₃

Average Mass

412.6140 Da

Monoisotopic Mass

412.29775 Da

IUPAC Name

(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R,3E)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-13-ol

Traditional Name

(1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(2R,3E)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadeca-8,18-dien-13-ol

CAS Registry Number

Not Available

SMILES

CC(C)C\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3

InChI Identifier

InChI=1S/C27H40O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,12,15-16,18-22,28H,7,9-11,13-14,17H2,1-5H3/b8-6+/t19-,20+,21-,22-,24-,25-,26-,27+/m1/s1

InChI Key

CAUMZAZCOGASOU-LRCFNPBWSA-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
Stereum hirsutum	NPAtlas	17869507

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Cholane-skeleton
Ortho-dioxane
Cyclic alcohol
Dialkyl peroxide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.65	ALOGPS
logP	5.73	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.05 m³·mol⁻¹	ChemAxon
Polarizability	49.78 Å³	ChemAxon
Number of Rings	5	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

NPA015157

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23306468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15454717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol (NP0007270)

MOL for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

3D MOL for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

3D SDF for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

3D-SDF for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

PDB for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

3D PDB for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

SMILES for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

INCHI for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

Structure for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)

3D Structure for NP0007270 (5α,8α-Epidioxycholesta-6,9(11),22-trien-3β-ol)