NP-MRD: Showing NP-Card for Buxithienine M (NP0067681)

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Record Information

Version

2.0

Created at

2022-04-28 12:31:24 UTC

Updated at

2022-04-28 12:31:24 UTC

NP-MRD ID

NP0067681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Buxithienine M

Description

(1S,3R,6S,8R,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-4-en-14-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Buxithienine M is found in Buxus sempervirens . Based on a literature review very few articles have been published on (1S,3R,6S,8R,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-4-en-14-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214312D          

 27 31  0  0  1  0            999 V2000
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5318   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6242   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 14 27  1  6  0  0  0
  3 27  1  1  0  0  0
M  END

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.4414    1.4330    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    0.1133    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -0.4097   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618   -1.6901   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -2.5477   -0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -1.8161   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -1.1807   -0.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4066   -2.0858    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -0.8600   -0.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2521   -1.8874   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -1.4305    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.0170    0.8393 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1775    0.2091    0.8227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6766    1.0096    2.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962   -1.0574    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.9536   -0.4531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0358    0.9926   -0.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689    1.5736   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    0.0648   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.1346   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179    0.5590   -0.3832 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2712    1.6183   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    0.4971   -0.1358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9525    0.7465    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805    0.8226    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    0.1191   -0.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7993    0.9594   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0595    1.4411    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    2.2464    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5444    1.6855    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231   -0.4873    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -2.8802   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -1.2524   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -1.9749    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -1.9495    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -3.1536    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.9019   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -2.5404   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -2.6466    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -2.1022    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -1.6855    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    0.5420    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    0.4847    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    2.0589    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    0.8530    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -0.7021    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -1.6280   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -1.6611    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.9456   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    1.5043    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    1.1524   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864    1.4299   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    2.6712   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.3643   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -0.7466   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    1.8271   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    2.5784   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.7748    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    0.0713    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    1.8675    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.3570    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    0.6233   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7589    0.9718   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    2.0017   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 19  1  0
 19 20  2  0
 21 20  1  0
 21 22  1  6
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26  3  1  0
  3  2  2  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 13 16  1  0
 23 21  1  0
  9 23  1  0
 12 21  1  0
  7 26  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 17 50  1  0
 16 49  1  1
 19 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
  2 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  6
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  1
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
M  END


  Mrv1652304282214312D          

 27 31  0  0  1  0            999 V2000
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5318   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6242   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  1  0  0  0
 17 26  1  6  0  0  0
 14 27  1  6  0  0  0
  3 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0067681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H]1C=C[C@@]23C[C@]22CC[C@]4(C)\C(=C/C)C(=O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO/c1-7-16-17(27)14-23(5)19-9-8-18-21(2,3)20(26-6)10-11-24(18)15-25(19,24)13-12-22(16,23)4/h7,10-11,18-20,26H,8-9,12-15H2,1-6H3/b16-7-/t18-,19-,20-,22+,23-,24-,25-/m0/s1

> <INCHI_KEY>
HKEBEMMDBQANKW-YSLARLOXSA-N

> <FORMULA>
C25H37NO

> <MOLECULAR_WEIGHT>
367.577

> <EXACT_MASS>
367.287514815

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.429758420929154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-4-en-14-one

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.647750565666667

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.824765239786359

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
112.61989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-4-en-14-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.993  -2.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.523  -2.988   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.516  -1.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.993  -0.363   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.523  -0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.516  -1.269   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.032  -0.998   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.555   0.451   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.305   1.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.665   0.942   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.985   0.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.501   0.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.025  -0.905   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.032  -2.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.555  -3.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.071  -3.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.064  -2.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541  -1.176   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.756  -0.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.031  -1.095   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.479  -0.572   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.603  -2.574   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.548  -3.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.968  -5.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.172   0.319   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.736  -4.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.039  -3.259   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14   27                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9   10                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    3   15   27                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   26                                             
CONECT   18   17   13   19   25                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   18                                                            
CONECT   26   17                                                            
CONECT   27   14    3                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₇NO

Average Mass

367.5770 Da

Monoisotopic Mass

367.28751 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-4-en-14-one

Traditional Name

(1S,3R,6S,8R,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-4-en-14-one

CAS Registry Number

Not Available

SMILES

CN[C@H]1C=C[C@@]23C[C@]22CC[C@]4(C)\C(=C/C)C(=O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C

InChI Identifier

InChI=1S/C25H37NO/c1-7-16-17(27)14-23(5)19-9-8-18-21(2,3)20(26-6)10-11-24(18)15-25(19,24)13-12-22(16,23)4/h7,10-11,18-20,26H,8-9,12-15H2,1-6H3/b16-7-/t18-,19-,20-,22+,23-,24-,25-/m0/s1

InChI Key

HKEBEMMDBQANKW-YSLARLOXSA-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
Buxus sempervirens	Plant	KNApSAcK

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

Polycyclic triterpenoid
Triterpenoid
9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Steroidal alkaloid
Oxosteroid
16-oxosteroid
Steroid
Delta-1-steroid
Azasteroid
Alkaloid or derivatives
Cyclic ketone
Ketone
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	5.28	ALOGPS
logP	4.65	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	112.62 m³·mol⁻¹	ChemAxon
Polarizability	44.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163184415

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Buxithienine M (NP0067681)

MOL for NP0067681 (Buxithienine M)

3D MOL for NP0067681 (Buxithienine M)

3D SDF for NP0067681 (Buxithienine M)

3D-SDF for NP0067681 (Buxithienine M)

PDB for NP0067681 (Buxithienine M)

3D PDB for NP0067681 (Buxithienine M)

SMILES for NP0067681 (Buxithienine M)

INCHI for NP0067681 (Buxithienine M)

Structure for NP0067681 (Buxithienine M)

3D Structure for NP0067681 (Buxithienine M)