NP-MRD: Showing NP-Card for 3-oxo-11alpha-hydroxy-20(29)lupen (NP0030401)

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Record Information

Version

2.0

Created at

2021-06-19 21:46:07 UTC

Updated at

2021-06-29 23:58:20 UTC

NP-MRD ID

NP0030401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-11alpha-hydroxy-20(29)lupen

Provided By

JEOL Database JEOL Logo

Description

Rigidenol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-oxo-11alpha-hydroxy-20(29)lupen is found in Maytenus cuzcoina, Maytenus rigida, Monteverdia imbricata and Maytenus obtusifolia. 3-oxo-11alpha-hydroxy-20(29)lupen was first documented in 2006 (PMID: 16337130). Based on a literature review very few articles have been published on rigidenol (PMID: 23939798).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123463D          

 80 84  0  0  0  0            999 V2000
    4.9098   -0.1012   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.0814   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1412   -3.4215   -0.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9836   -4.3972    0.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9612   -3.5645    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4205   -3.4913    2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4851   -3.0760    1.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3861   -1.6357    0.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4254    1.0997    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
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    4.0165   -1.0814   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0952    2.8598    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.5975    3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.1405    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -0.2721    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    0.2854    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.1567    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.8680    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.4518    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -0.1699    3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.1955    3.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.4126   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 18 27  1  0
  2  1  2  3
  2  3  1  0
 13 32  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
 32  7  1  0
 21 22  1  0
 18 17  1  0
 27 28  1  0
 28 29  1  0
 32  4  1  0
  7  6  1  0
  6  5  1  0
 29 30  1  0
 24 25  1  6
 17 30  1  0
 18 19  1  1
 21 20  1  0
 30 31  1  1
 22 24  1  0
  7  8  1  1
 24 27  1  0
 24 26  1  0
 18 20  1  0
 11 12  1  6
 17 15  1  0
 30 11  1  0
 22 23  2  0
 14 15  1  0
 15 16  1  0
 14 13  1  0
  4  5  1  0
  4  2  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 21 64  1  0
 21 65  1  0
 20 62  1  0
 20 63  1  0
 27 72  1  6
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 17 58  1  6
 14 54  1  0
 14 55  1  0
 15 56  1  1
 13 53  1  1
 10 48  1  0
 10 49  1  0
  9 46  1  0
  9 47  1  0
 32 80  1  6
  6 41  1  0
  6 42  1  0
  4 38  1  1
 25 66  1  0
 25 67  1  0
 25 68  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
  5 39  1  0
  5 40  1  0
 16 57  1  0
M  END


  Mrv1652306192123463D          

 80 84  0  0  0  0            999 V2000
    4.9098   -0.1012   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.0814   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.3174   -2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.9881   -0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1412   -3.4215   -0.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9836   -4.3972    0.0102 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9612   -3.5645    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4205   -3.4913    2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -4.0985    0.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4851   -3.0760    1.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3861   -1.6357    0.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9207   -1.7862   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.1615    0.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2609    0.2312    0.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3760    1.2892    0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5393    2.4960   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    0.8760    0.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1479    2.0227    1.2608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7128    2.6815    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    3.1692    0.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4965    3.8850   -0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3625    3.8459    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119    4.8831    1.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    2.4578    1.7383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0609    2.0690    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.5500    3.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.4311    1.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6796    0.1222    2.1285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7612   -0.9443    1.5380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2639   -0.5397    1.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7756   -0.4847    2.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.2294    0.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2551    0.5474   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.0783   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -1.0686   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842   -0.7021   -3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -2.3619   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -1.5664    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -3.6268   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -3.5618    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -5.2889    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -4.7311   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -3.1359    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -4.4875    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -2.8359    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -5.0348    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -4.3525   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -3.0443    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -3.4794    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -2.5172   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -2.1493   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.8600   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.0571    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    0.2084   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.5740    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    1.4821    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    2.7149   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    0.7186   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    2.0762    3.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    2.8999    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    3.6457    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    3.9276    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    2.7784   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    3.4210   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    4.9269   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4254    1.0997    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619    2.0126   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395    2.8126    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    3.2887    3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    2.8598    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.5975    3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.1405    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -0.2721    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    0.2854    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.1567    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.8680    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.4518    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -0.1699    3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.1955    3.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.4126   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 18 27  1  0  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
 13 32  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 32  7  1  0  0  0  0
 21 22  1  0  0  0  0
 18 17  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 29 30  1  0  0  0  0
 24 25  1  6  0  0  0
 17 30  1  0  0  0  0
 18 19  1  1  0  0  0
 21 20  1  0  0  0  0
 30 31  1  1  0  0  0
 22 24  1  0  0  0  0
  7  8  1  1  0  0  0
 24 27  1  0  0  0  0
 24 26  1  0  0  0  0
 18 20  1  0  0  0  0
 11 12  1  6  0  0  0
 17 15  1  0  0  0  0
 30 11  1  0  0  0  0
 22 23  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  2  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
  3 37  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 27 72  1  6  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 17 58  1  6  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  1  0  0  0
 13 53  1  1  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 32 80  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  4 38  1  1  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
 16 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]3([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-22,24-25,31H,1,9-17H2,2-8H3/t19-,20+,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
XRTGGEDZRXMTSN-UNFHKAPWSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.64074730687817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10R,12R,13R,14S,19R)-12-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
6.702809389666666

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.936630155241993

> <JCHEM_PKA_STRONGEST_BASIC>
-0.28456660060349004

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.6785

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9R,10R,12R,13R,14S,19R)-12-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    4.9098   -0.1012   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.0814   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.3174   -2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.9881   -0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1412   -3.4215   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -4.3972    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -3.5645    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4205   -3.4913    2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -4.0985    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -3.0760    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.6357    0.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9207   -1.7862   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.1615    0.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2609    0.2312    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.2892    0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5393    2.4960   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    0.8760    0.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1479    2.0227    1.2608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7128    2.6815    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    3.1692    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    3.8850   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    3.8459    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119    4.8831    1.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    2.4578    1.7383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0609    2.0690    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.5500    3.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    1.4311    1.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6796    0.1222    2.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -0.9443    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.5397    1.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7756   -0.4847    2.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -2.2294    0.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2551    0.5474   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.0783   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -1.0686   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842   -0.7021   -3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -2.3619   -2.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -1.5664    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -3.6268   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -3.5618    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -5.2889    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -4.7311   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -3.1359    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -4.4875    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -2.8359    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -5.0348    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -4.3525   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -3.0443    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -3.4794    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -2.5172   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -2.1493   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.8600   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -1.0571    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    0.2084   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.5740    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    1.4821    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    2.7149   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    0.7186   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    2.0762    3.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    2.8999    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    3.6457    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    3.9276    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    2.7784   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    3.4210   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    4.9269   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4254    1.0997    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619    2.0126   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395    2.8126    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    3.2887    3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    2.8598    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.5975    3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.1405    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -0.2721    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    0.2854    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.1567    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.8680    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.4518    3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -0.1699    3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.1955    3.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.4126   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 18 27  1  0
  2  1  2  3
  2  3  1  0
 13 32  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
 32  7  1  0
 21 22  1  0
 18 17  1  0
 27 28  1  0
 28 29  1  0
 32  4  1  0
  7  6  1  0
  6  5  1  0
 29 30  1  0
 24 25  1  6
 17 30  1  0
 18 19  1  1
 21 20  1  0
 30 31  1  1
 22 24  1  0
  7  8  1  1
 24 27  1  0
 24 26  1  0
 18 20  1  0
 11 12  1  6
 17 15  1  0
 30 11  1  0
 22 23  2  0
 14 15  1  0
 15 16  1  0
 14 13  1  0
  4  5  1  0
  4  2  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 21 64  1  0
 21 65  1  0
 20 62  1  0
 20 63  1  0
 27 72  1  6
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 17 58  1  6
 14 54  1  0
 14 55  1  0
 15 56  1  1
 13 53  1  1
 10 48  1  0
 10 49  1  0
  9 46  1  0
  9 47  1  0
 32 80  1  6
  6 41  1  0
  6 42  1  0
  4 38  1  1
 25 66  1  0
 25 67  1  0
 25 68  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
  5 39  1  0
  5 40  1  0
 16 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.910  -0.101  -1.034  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.016  -1.081  -1.256  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.473  -1.317  -2.641  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.557  -1.988  -0.126  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.141  -3.422  -0.262  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.984  -4.397   0.010  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.961  -3.564   0.795  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.421  -3.491   2.274  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.525  -4.098   0.733  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.485  -3.076   1.295  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.386  -1.636   0.673  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.921  -1.786  -0.793  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.124  -1.161   0.656  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.261   0.231   0.038  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.376   1.289   0.714  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.539   2.496  -0.026  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.124   0.876   0.793  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.148   2.023   1.261  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.713   2.682   2.590  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.166   3.169   0.182  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.497   3.885  -0.027  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.362   3.846   1.202  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.812   4.883   1.691  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.725   2.458   1.738  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.061   2.069   1.067  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.982   2.550   3.255  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.606   1.431   1.329  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.680   0.122   2.128  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.761  -0.944   1.538  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.264  -0.540   1.500  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.776  -0.485   2.981  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.035  -2.229   0.012  0.00  0.00           C+0
HETATM   33  H   UNK     0       5.255   0.547  -1.833  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.326   0.078  -0.047  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.409  -1.069  -2.688  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.984  -0.702  -3.390  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.600  -2.362  -2.940  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.918  -1.566   0.822  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.588  -3.627  -1.241  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.936  -3.562   0.480  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.322  -5.289   0.548  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.561  -4.731  -0.946  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.450  -3.136   2.382  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.381  -4.487   2.731  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.794  -2.836   2.883  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.442  -5.035   1.299  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.255  -4.353  -0.299  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.342  -3.044   2.376  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.494  -3.479   1.145  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.354  -2.517  -1.376  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.952  -2.149  -0.814  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.886  -0.860  -1.369  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.472  -1.057   1.688  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.057   0.208  -1.039  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.298   0.574   0.126  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.765   1.482   1.718  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.487   2.715  -0.030  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.435   0.719  -0.247  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.946   2.076   3.465  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.642   2.900   2.609  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.208   3.646   2.747  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.414   3.928   0.437  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.871   2.778  -0.800  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.058   3.421  -0.847  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.320   4.927  -0.317  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.425   1.100   1.422  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.962   2.013  -0.023  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.840   2.813   1.276  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.761   3.289   3.479  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.095   2.860   3.811  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.329   1.597   3.669  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.833   1.141   0.289  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.702  -0.272   2.100  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.450   0.285   3.185  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.132  -1.157   0.531  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.891  -1.868   2.115  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.877  -1.452   3.480  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.264  -0.170   3.087  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.359   0.196   3.596  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.663  -2.413  -1.003  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   35   36   37                                             
CONECT    4   32    5    2   38                                             
CONECT    5    6    4   39   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    9   32    6    8                                             
CONECT    8    7   43   44   45                                             
CONECT    9   10    7   46   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   13   10   12   30                                             
CONECT   12   11   50   51   52                                             
CONECT   13   11   32   14   53                                             
CONECT   14   15   13   54   55                                             
CONECT   15   17   14   16   56                                             
CONECT   16   15   57                                                       
CONECT   17   18   30   15   58                                             
CONECT   18   27   17   19   20                                             
CONECT   19   18   59   60   61                                             
CONECT   20   21   18   62   63                                             
CONECT   21   22   20   64   65                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   27   26                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   69   70   71                                             
CONECT   27   18   28   24   72                                             
CONECT   28   27   29   73   74                                             
CONECT   29   28   30   75   76                                             
CONECT   30   29   17   31   11                                             
CONECT   31   30   77   78   79                                             
CONECT   32   13    7    4   80                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    4.9098   -0.1012   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.0814   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.3174   -2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.9881   -0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1412   -3.4215   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -4.3972    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -3.5645    0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4205   -3.4913    2.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -4.0985    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -3.0760    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.6357    0.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9207   -1.7862   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.1615    0.6558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2609    0.2312    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.2892    0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5393    2.4960   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    0.8760    0.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7128    2.6815    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    3.1692    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    3.8850   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    3.8459    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119    4.8831    1.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0571    0.2084   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    0.5740    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    1.4821    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    2.7149   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349    0.7186   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0575    3.4210   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    4.9269   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4254    1.0997    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9619    2.0126   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8395    2.8126    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    3.2887    3.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    2.8598    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.5975    3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    1.1405    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -0.2721    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    0.2854    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6631   -2.4126   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₂

Average Mass

440.7120 Da

Monoisotopic Mass

440.36543 Da

IUPAC Name

(1R,2R,5R,8R,9R,10R,12R,13R,14S,19R)-12-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

Traditional Name

(1R,2R,5R,8R,9R,10R,12R,13R,14S,19R)-12-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]3([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-22,24-25,31H,1,9-17H2,2-8H3/t19-,20+,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1

InChI Key

XRTGGEDZRXMTSN-UNFHKAPWSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Maytenus cuzcoina	Plant	KNApSAcK
Maytenus rigida	Plant	KNApSAcK
Monteverdia imbricata	LOTUS Database	35616633
Monteverdia obtusifolia	JEOL database	Alves, J. S., et al, Magn. Reson. Chem. 38, 201 (2000)

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
Hydroxysteroid
6-hydroxysteroid
Steroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.01	ALOGPS
logP	6.7	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.94	ChemAxon
pKa (Strongest Basic)	-0.28	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	1	ChemAxon
Refractivity	131.68 m³·mol⁻¹	ChemAxon
Polarizability	53.64 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10190492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21578886

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Al-Harrasi A, Ali L, Ur Rehman N, Hussain J, Hussain H, Al-Rawahi A, Shamim Rizvi T: 11alpha-Ethoxy-beta-boswellic acid and nizwanone, a new boswellic acid derivative and a new triterpene, respectively, from Boswellia sacra. Chem Biodivers. 2013 Aug;10(8):1501-6. doi: 10.1002/cbdv.201200231. [PubMed:23939798 ]
Reyes CP, Nunez MJ, Jimenez IA, Busserolles J, Alcaraz MJ, Bazzocchi IL: Activity of lupane triterpenoids from Maytenus species as inhibitors of nitric oxide and prostaglandin E2. Bioorg Med Chem. 2006 Mar 1;14(5):1573-9. doi: 10.1016/j.bmc.2005.10.063. Epub 2005 Dec 5. [PubMed:16337130 ]
Alves, J. S., et al. (2000). Alves, J. S., et al, Magn. Reson. Chem. 38, 201 (2000). Mag. Reson. Chem..

Showing NP-Card for 3-oxo-11alpha-hydroxy-20(29)lupen (NP0030401)

MOL for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

3D MOL for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

3D SDF for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

3D-SDF for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

PDB for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

3D PDB for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

SMILES for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

INCHI for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

Structure for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)

3D Structure for NP0030401 (3-oxo-11alpha-hydroxy-20(29)lupen)