NP-MRD: Showing NP-Card for (4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate (NP0278285)

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Record Information

Version

2.0

Created at

2022-09-09 03:15:10 UTC

Updated at

2022-09-09 03:15:10 UTC

NP-MRD ID

NP0278285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate

Description

7-Acetylhorminone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate is found in Salvia absconditiflora, Salvia amplexicaulis, Salvia blepharochlaena, Salvia candidissima, Salvia napifolia, Salvia nemorosa, Salvia virgata and Salvia wiedemannii. Based on a literature review very few articles have been published on 7-acetylhorminone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205152D          

 27 29  0  0  1  0            999 V2000
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.1983    4.5075    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    3.5835    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    4.0775   -0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    2.2638    0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.4188   -0.6553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3518    1.0326   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.0107   -0.1497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2904   -0.1589   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145    0.2475    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    0.8873   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -1.4644   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -2.6554   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.3038    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -1.2889   -0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1747   -1.6629   -1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.9985   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    0.2300   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869    0.5248   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    1.8263   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.3964    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.0625    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -0.8725   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -0.4955    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -1.7595    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -2.6495    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.0563    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -3.2723    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    5.1478    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    3.9625    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    5.1709    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.0026   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    0.7395   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    1.9337   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.3066    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803    0.7680    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -0.7017    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    0.8109    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    0.8834   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    0.5641   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    1.8763   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -1.6038    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -1.4534   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -3.3830    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -3.2306   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -1.8301    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -3.2470    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3074   -1.2566   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -1.2666   -2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -2.7652   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    2.0952   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    0.9953    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.8888   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -0.3755   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.9200   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614    0.1604    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.4398    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -1.5468    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 21 20  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
 16 26  1  0
 26 27  2  0
 26 24  1  0
 24 25  2  0
 16 14  1  0
 14 15  1  6
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  8  1  0
  8  9  1  0
  8 10  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 24 20  1  0
  7 14  1  0
  5 17  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 21 51  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 19 50  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 13 45  1  0
 13 46  1  0
 12 43  1  0
 12 44  1  0
 11 41  1  0
 11 42  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
  7 34  1  1
  6 32  1  0
  6 33  1  0
  5 31  1  6
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309092205152D          

 27 29  0  0  1  0            999 V2000
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0278285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3/t13-,14+,22+/m1/s1

> <INCHI_KEY>
MNEJUZVNGNCLJU-QLEMLULZSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.36641345873665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,9R,10aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-(propan-2-yl)-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthren-9-yl acetate

> <JCHEM_LOGP>
3.945984086333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.776457904891169

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014810489263068

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
103.27969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,9R,10aS)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16    5   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   16   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₅

Average Mass

374.4770 Da

Monoisotopic Mass

374.20932 Da

IUPAC Name

(4aS,9R,10aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-(propan-2-yl)-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthren-9-yl acetate

Traditional Name

(4aS,9R,10aS)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2OC(C)=O

InChI Identifier

InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3/t13-,14+,22+/m1/s1

InChI Key

MNEJUZVNGNCLJU-QLEMLULZSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Salvia absconditiflora	LOTUS Database	35616633
Salvia amplexicaulis	LOTUS Database	35616633
Salvia blepharochlaena	LOTUS Database	35616633
Salvia candidissima	LOTUS Database	35616633
Salvia napifolia	LOTUS Database	35616633
Salvia nemorosa	LOTUS Database	35616633
Salvia virgata	LOTUS Database	35616633
Salvia wiedemannii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Vinylogous acid
Carboxylic acid ester
Ketone
Cyclic ketone
Enol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	3.95	ChemAxon
pKa (Strongest Acidic)	4.78	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.28 m³·mol⁻¹	ChemAxon
Polarizability	41.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00036020

Chemspider ID

2032941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2751796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate (NP0278285)

MOL for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

3D MOL for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

3D SDF for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

3D-SDF for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

PDB for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

3D PDB for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

SMILES for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

INCHI for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

Structure for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)

3D Structure for NP0278285 ((4as,9r,10as)-8-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,6-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl acetate)