NP-MRD: Showing NP-Card for 3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide (NP0043671)

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Record Information

Version

2.0

Created at

2021-06-21 01:00:42 UTC

Updated at

2021-06-30 00:19:29 UTC

NP-MRD ID

NP0043671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide

Provided By

JEOL Database JEOL Logo

Description

(1S,2S,4S,6S,8S,11S,12S,15R,16R)-8-hydroxy-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0¹,¹⁵.0²,⁴.0²,¹².0⁶,¹¹]Icosan-19-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide is found in Penares sp. It was first documented in 2013 (Kolesnikova, S. A., et al.). Based on a literature review very few articles have been published on (1S,2S,4S,6S,8S,11S,12S,15R,16R)-8-hydroxy-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0¹,¹⁵.0²,⁴.0²,¹².0⁶,¹¹]Icosan-19-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103003D          

 80 85  0  0  0  0            999 V2000
   -5.2871   -4.2297   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -5.6127    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9046   -1.7035    1.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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   -4.8094   -5.6127    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6515    1.8670   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.5334   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    3.4193   -3.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    3.9563   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    4.2171   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    6.0524   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    6.6305   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    5.1507   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    6.0678   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    5.9391    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    6.8038   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    5.4252   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    3.1610   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    4.0682    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    4.4574    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    2.5390    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 19  1  0
 31 32  1  0
 25 26  1  0
 32 34  1  0
  9  7  1  0
 16 34  1  0
  7  6  1  0
 27 30  1  0
  6  5  1  0
 21 23  1  0
  5  4  1  0
 21 30  1  0
  4  2  2  3
  2  1  1  0
 16 17  1  0
 27 28  1  6
 34 12  1  0
 30 77  1  6
 19 18  1  0
  7  8  1  0
 18 17  1  0
  9 50  1  6
 19 12  1  0
 16 15  1  6
 24 25  1  0
 12 13  1  6
 24 23  1  0
 27 29  1  0
 25 27  1  0
 21 22  1  1
 21 16  1  0
 34 33  1  1
 32 33  1  0
 30 31  1  0
 19 20  1  1
 12 11  1  0
  2  3  1  0
 15 13  1  0
 11 10  1  0
 13 14  2  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 23 65  1  0
 23 66  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  1
 18 57  1  0
 18 58  1  0
 17 55  1  0
 17 56  1  0
 11 53  1  0
 11 54  1  0
 10 51  1  0
 10 52  1  0
 26 70  1  0
  7 46  1  1
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END


  Mrv1652306212103003D          

 80 85  0  0  0  0            999 V2000
   -5.2871   -4.2297   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -5.6127    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -6.6345    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -5.9613    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.0862    0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7568   -4.7437    1.8300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4827   -3.8573    1.8412 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6775   -4.6051    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -2.4510    1.2242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9046   -1.7035    1.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6395   -0.1930    1.7720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3812   -0.0964    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7012   -0.0381   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -0.4900   -1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    0.6204   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.0050   -0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2881   -0.2169   -0.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5530   -1.5561    0.2102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4306   -1.3917    1.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0838   -1.3547    2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    2.3615   -0.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2855    2.5964    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    2.2539   -2.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9112    3.5781   -2.7558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7864    4.6049   -2.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2090    5.7967   -3.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    4.8959   -1.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0169    5.7308   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    5.8000   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    3.5315   -0.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5352    3.7066    0.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0003    2.4337    1.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9785    1.6197    2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    1.1065    0.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4990   -3.4747    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2231   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -3.9108    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144   -6.3435    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -7.6305    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -6.7142   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -6.9964    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -4.1791   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -5.6353   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -5.6777    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -4.2576    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -3.7332    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -4.5875    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -4.1698    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -5.6520    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.6071    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.9664    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.9694    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    0.2348    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.3193    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -0.0386    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.3563   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -2.2946    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.9392   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -2.3055    2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -1.1562    3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -0.5952    2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    2.5802    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.8269    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    3.5425   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.8670   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.5334   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    3.4193   -3.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    3.9563   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    4.2171   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    6.0524   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    6.6305   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    5.1507   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    6.0678   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    5.9391    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    6.8038   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    5.4252   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    3.1610   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    4.0682    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    4.4574    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    2.5390    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9 19  1  0  0  0  0
 31 32  1  0  0  0  0
 25 26  1  0  0  0  0
 32 34  1  0  0  0  0
  9  7  1  0  0  0  0
 16 34  1  0  0  0  0
  7  6  1  0  0  0  0
 27 30  1  0  0  0  0
  6  5  1  0  0  0  0
 21 23  1  0  0  0  0
  5  4  1  0  0  0  0
 21 30  1  0  0  0  0
  4  2  2  3  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 27 28  1  6  0  0  0
 34 12  1  0  0  0  0
 30 77  1  6  0  0  0
 19 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 17  1  0  0  0  0
  9 50  1  6  0  0  0
 19 12  1  0  0  0  0
 16 15  1  6  0  0  0
 24 25  1  0  0  0  0
 12 13  1  6  0  0  0
 24 23  1  0  0  0  0
 27 29  1  0  0  0  0
 25 27  1  0  0  0  0
 21 22  1  1  0  0  0
 21 16  1  0  0  0  0
 34 33  1  1  0  0  0
 32 33  1  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  1  0  0  0
 12 11  1  0  0  0  0
  2  3  1  0  0  0  0
 15 13  1  0  0  0  0
 11 10  1  0  0  0  0
 13 14  2  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  6  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  1  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 26 70  1  0  0  0  0
  7 46  1  1  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 41  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]3([H])O[C@]33[C@@]22OC(=O)[C@]33C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-18(2)9-8-10-19(3)20-11-14-28-24(32)34-29(16-15-26(20,28)6)27(7)13-12-22(31)25(4,5)21(27)17-23-30(28,29)33-23/h9,19-23,31H,8,10-17H2,1-7H3/t19-,20-,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
VXESUSXUCFXNMR-UIAAZXEVSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.32257462224007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,6S,8S,11S,12S,15R,16R)-8-hydroxy-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosan-19-one

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
6.092088906000002

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489259845553644

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350328562356913

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
132.7859

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6S,8S,11S,12S,15R,16R)-8-hydroxy-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -5.2871   -4.2297   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -5.6127    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -6.6345    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -5.9613    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.0862    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -4.7437    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -3.8573    1.8412 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6775   -4.6051    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -2.4510    1.2242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9046   -1.7035    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.1930    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.0964    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7012   -0.0381   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -0.4900   -1.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    0.6204   -1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.0050   -0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2881   -0.2169   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -1.5561    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.3917    1.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0838   -1.3547    2.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    2.3615   -0.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2855    2.5964    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    2.2539   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    3.5781   -2.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    4.6049   -2.6957 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2090    5.7967   -3.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    4.8959   -1.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0169    5.7308   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    5.8000   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    3.5315   -0.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5352    3.7066    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.4337    1.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9785    1.6197    2.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    1.1065    0.9984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4990   -3.4747    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -4.2231   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611   -3.9108    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144   -6.3435    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -7.6305    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4566   -6.7142   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -6.9964    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175   -4.1791   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -5.6353   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -5.6777    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -4.2576    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -3.7332    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -4.5875    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -4.1698    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -5.6520    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.6071    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -1.9664    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.9694    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    0.2348    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    0.3193    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -0.0386    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.3563   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -2.2946    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -1.9392   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -2.3055    2.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -1.1562    3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667   -0.5952    2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    2.5802    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.8269    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    3.5425   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.8670   -2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.5334   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    3.4193   -3.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    3.9563   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    4.2171   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    6.0524   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    6.6305   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    5.1507   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    6.0678   -0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    5.9391    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    6.8038   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    5.4252   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    3.1610   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    4.0682    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    4.4574    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    2.5390    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 19  1  0
 31 32  1  0
 25 26  1  0
 32 34  1  0
  9  7  1  0
 16 34  1  0
  7  6  1  0
 27 30  1  0
  6  5  1  0
 21 23  1  0
  5  4  1  0
 21 30  1  0
  4  2  2  3
  2  1  1  0
 16 17  1  0
 27 28  1  6
 34 12  1  0
 30 77  1  6
 19 18  1  0
  7  8  1  0
 18 17  1  0
  9 50  1  6
 19 12  1  0
 16 15  1  6
 24 25  1  0
 12 13  1  6
 24 23  1  0
 27 29  1  0
 25 27  1  0
 21 22  1  1
 21 16  1  0
 34 33  1  1
 32 33  1  0
 30 31  1  0
 19 20  1  1
 12 11  1  0
  2  3  1  0
 15 13  1  0
 11 10  1  0
 13 14  2  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 23 65  1  0
 23 66  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  1
 18 57  1  0
 18 58  1  0
 17 55  1  0
 17 56  1  0
 11 53  1  0
 11 54  1  0
 10 51  1  0
 10 52  1  0
 26 70  1  0
  7 46  1  1
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  4 41  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.287  -4.230  -0.010  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.809  -5.613   0.339  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.910  -6.635   0.458  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.524  -5.961   0.546  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.304  -5.086   0.440  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.757  -4.744   1.830  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.483  -3.857   1.841  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.678  -4.605   1.177  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.717  -2.451   1.224  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.905  -1.704   1.895  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.640  -0.193   1.772  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.381  -0.096   0.940  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.701  -0.038  -0.576  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.676  -0.490  -1.151  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.334   0.620  -1.212  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.327   1.005  -0.228  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.288  -0.217  -0.078  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.553  -1.556   0.210  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.431  -1.392   1.268  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.084  -1.355   2.673  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.020   2.361  -0.663  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.285   2.596   0.200  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.470   2.254  -2.149  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.911   3.578  -2.756  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.786   4.605  -2.696  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.209   5.797  -3.356  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.290   4.896  -1.250  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.017   5.731  -1.378  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.285   5.800  -0.489  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.960   3.531  -0.522  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.535   3.707   0.957  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   2.434   1.530  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.979   1.620   2.216  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.476   1.107   0.998  0.00  0.00           C+0
HETATM   35  H   UNK     0      -4.499  -3.475   0.023  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.717  -4.223  -1.017  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.061  -3.911   0.696  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.614  -6.343   1.244  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.529  -7.630   0.706  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.457  -6.714  -0.488  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.305  -6.996   0.808  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.518  -4.179  -0.130  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.552  -5.635  -0.138  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.530  -5.678   2.363  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.543  -4.258   2.421  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.224  -3.733   2.901  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.597  -4.588   0.085  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.640  -4.170   1.455  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.706  -5.652   1.498  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.978  -2.607   0.170  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.998  -1.966   2.955  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.849  -1.969   1.408  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.499   0.235   2.771  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.496   0.319   1.320  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.997  -0.039   0.739  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.872  -0.356  -0.994  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.297  -2.295   0.527  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.136  -1.939  -0.730  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.573  -2.305   2.908  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.356  -1.156   3.466  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.867  -0.595   2.748  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.079   2.580   1.272  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.042   1.827   0.009  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.777   3.543  -0.017  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.652   1.867  -2.769  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.290   1.533  -2.248  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.197   3.419  -3.804  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.817   3.956  -2.270  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.945   4.217  -3.285  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.078   6.052  -3.004  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.140   6.630  -1.984  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.814   5.151  -1.856  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.385   6.068  -0.404  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.998   5.939   0.557  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.320   6.804  -0.931  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.308   5.425  -0.516  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.063   3.161  -1.045  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.363   4.068   1.574  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.257   4.457   1.036  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.969   2.539   1.996  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    5    2   41                                                  
CONECT    5    6    4   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    9    6    8   46                                             
CONECT    8    7   47   48   49                                             
CONECT    9   10   19    7   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   12   10   53   54                                             
CONECT   12   34   19   13   11                                             
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   16   13                                                       
CONECT   16   34   17   15   21                                             
CONECT   17   16   18   55   56                                             
CONECT   18   19   17   57   58                                             
CONECT   19    9   18   12   20                                             
CONECT   20   19   59   60   61                                             
CONECT   21   23   30   22   16                                             
CONECT   22   21   62   63   64                                             
CONECT   23   21   24   65   66                                             
CONECT   24   25   23   67   68                                             
CONECT   25   26   24   27   69                                             
CONECT   26   25   70                                                       
CONECT   27   30   28   29   25                                             
CONECT   28   27   71   72   73                                             
CONECT   29   27   74   75   76                                             
CONECT   30   27   21   77   31                                             
CONECT   31   32   30   78   79                                             
CONECT   32   31   34   33   80                                             
CONECT   33   34   32                                                       
CONECT   34   32   16   12   33                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -5.2871   -4.2297   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094   -5.6127    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101   -6.6345    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -5.9613    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -5.0862    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568   -4.7437    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -3.8573    1.8412 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

(1S,2S,4S,6S,8S,11S,12S,15R,16R)-8-hydroxy-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosan-19-one

Traditional Name

(1S,2S,4S,6S,8S,11S,12S,15R,16R)-8-hydroxy-7,7,11,15-tetramethyl-16-[(2R)-6-methylhept-5-en-2-yl]-3,20-dioxahexacyclo[10.6.2.0^{1,15}.0^{2,4}.0^{2,12}.0^{6,11}]icosan-19-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]3([H])O[C@]33[C@@]22OC(=O)[C@]33C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O4/c1-18(2)9-8-10-19(3)20-11-14-28-24(32)34-29(16-15-26(20,28)6)27(7)13-12-22(31)25(4,5)21(27)17-23-30(28,29)33-23/h9,19-23,31H,8,10-17H2,1-7H3/t19-,20-,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1

InChI Key

VXESUSXUCFXNMR-UIAAZXEVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penares sp.	JEOL database	Kolesnikova, S. A., et al, J. Nat. Prod. 76, 1746 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol
Cholane-skeleton
Naphthofuran
Caprolactone
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	5.99	ALOGPS
logP	6.09	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.79 m³·mol⁻¹	ChemAxon
Polarizability	55.32 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

32674558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kolesnikova, S. A., et al. (2013). Kolesnikova, S. A., et al, J. Nat. Prod. 76, 1746 (2013). J. Nat. Prod..

Showing NP-Card for 3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide (NP0043671)

MOL for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D MOL for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D SDF for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D-SDF for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

PDB for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D PDB for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

SMILES for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

INCHI for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

Structure for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)

3D Structure for NP0043671 (3beta-hydroxy-7beta,8beta-epoxy-5alpha-lanost-24-en-30,9alpha-olide)