NP-MRD: Showing NP-Card for inflexanin C (NP0041528)

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Record Information

Version

2.0

Created at

2021-06-20 23:25:14 UTC

Updated at

2021-06-30 00:16:06 UTC

NP-MRD ID

NP0041528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

inflexanin C

Provided By

JEOL Database JEOL Logo

Description

1Alpha-Acetoxy-7beta,18-dihydroxyabieta-9(11)-ene-12-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. inflexanin C is found in Isodon inflexus. inflexanin C was first documented in 2012 (Xie, W.-D., et al.). Based on a literature review very few articles have been published on 1alpha-Acetoxy-7beta,18-dihydroxyabieta-9(11)-ene-12-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101253D          

 61 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101253D          

 61 63  0  0  0  0            999 V2000
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    1.7336   -0.8864    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5210   -0.8264   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    0.4597   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5632    0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8628    2.3163    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -2.5127    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -1.1151    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -2.2067    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.4356    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    2.7400    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    1.6334    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    2.2535    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    3.6851    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    4.5510    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    5.5511    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    5.2395   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    4.7374   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    4.7942   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    2.6997   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.7558   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    3.6929   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    3.6409   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.3475   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    3.0201   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    1.4612   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    0.1512   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.6552   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -0.8873   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -3.2838   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.2899   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494   -2.8898   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574   -1.6085   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -3.4237   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -3.9971   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.4132   -4.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.2161    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8996    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.6072    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    2.9927    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 26 27  1  1  0  0  0
 12 42  1  6  0  0  0
 16 17  1  0  0  0  0
 16 47  1  1  0  0  0
 26 25  1  0  0  0  0
 22 23  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 12 13  1  0  0  0  0
  8 10  1  6  0  0  0
 13 14  1  0  0  0  0
  5  4  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8  9  1  0  0  0  0
 25 16  1  0  0  0  0
 19 20  1  0  0  0  0
 25 24  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
  4  2  1  0  0  0  0
 22 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
 12  8  1  0  0  0  0
 10 11  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 24 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 14 45  1  6  0  0  0
 18 50  1  1  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
  5 31  1  1  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
 19 51  1  1  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 15 46  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 20 52  1  0  0  0  0
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 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 11 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C3=C([H])C(=O)[C@@]([H])(C([H])([H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O5/c1-12(2)14-8-15-16(9-17(14)25)22(5)19(10-18(15)26)21(4,11-23)7-6-20(22)27-13(3)24/h9,12,14-15,18-20,23,26H,6-8,10-11H2,1-5H3/t14-,15-,18-,19-,20-,21-,22+/m0/s1

> <INCHI_KEY>
BGAIDCNTIZDXRM-ISFVSELCSA-N

> <FORMULA>
C22H34O5

> <MOLECULAR_WEIGHT>
378.509

> <EXACT_MASS>
378.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.21331313038323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,4aS,7S,8aS,9S,10aS)-9-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-yl acetate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.2237249353333315

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.651910937029633

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.864378285704948

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6508061094058849

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
103.32519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,4aS,7S,8aS,9S,10aS)-9-hydroxy-1-(hydroxymethyl)-7-isopropyl-1,4a-dimethyl-6-oxo-3,4,7,8,8a,9,10,10a-octahydro-2H-phenanthren-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
    2.6744   -1.7314    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.8864    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.0632    2.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0974    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.9878    1.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0446    2.0883    2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    2.9090    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    3.5526    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3122    4.7786    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    4.1324   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    3.1206   -1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    2.4614   -0.5476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6851    3.0253   -1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    1.8999   -2.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1068    2.4829   -3.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.9321   -1.6913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5962   -0.2363   -2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -1.3321   -1.8046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8699   -2.4880   -2.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0960   -2.0379   -3.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -3.1097   -3.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.8355   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -3.0079   -0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -0.8264   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    0.4597   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5632    0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8628    2.3163    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -2.5127    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -1.1151    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -2.2067    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.4356    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    2.7400    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    1.6334    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    2.2535    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    3.6851    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    4.5510    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    5.5511    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    5.2395   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    4.7374   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    4.7942   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    2.6997   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.7558   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    3.6929   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    3.6409   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.3475   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    3.0201   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    1.4612   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    0.1512   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.6552   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -0.8873   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -3.2838   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.2899   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494   -2.8898   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574   -1.6085   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -3.4237   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -3.9971   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.4132   -4.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.2161    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8996    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.6072    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    2.9927    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 26 27  1  1
 12 42  1  6
 16 17  1  0
 16 47  1  1
 26 25  1  0
 22 23  2  0
 18 17  1  0
 18 19  1  0
 12 13  1  0
  8 10  1  6
 13 14  1  0
  5  4  1  0
 12 26  1  0
 14 15  1  0
 14 16  1  0
  8  9  1  0
 25 16  1  0
 19 20  1  0
 25 24  2  0
 19 21  1  0
 18 22  1  0
  4  2  1  0
 22 24  1  0
  2  3  2  0
  2  1  1  0
 12  8  1  0
 10 11  1  0
 13 43  1  0
 13 44  1  0
 24 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 14 45  1  6
 18 50  1  1
 17 48  1  0
 17 49  1  0
  5 31  1  1
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 19 51  1  1
 10 39  1  0
 10 40  1  0
 15 46  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 11 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.674  -1.731   0.883  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.734  -0.886   1.685  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.477  -1.063   2.867  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.212   0.097   0.903  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.253   0.988   1.531  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.045   2.088   2.252  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.890   2.909   1.282  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.081   3.553   0.127  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.312   4.779   0.667  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.106   4.132  -0.901  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.766   3.121  -1.650  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.160   2.461  -0.548  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.685   3.025  -1.704  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.290   1.900  -2.536  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.107   2.483  -3.553  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.142   0.932  -1.691  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.596  -0.236  -2.599  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.307  -1.332  -1.805  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.870  -2.488  -2.672  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.096  -2.038  -3.474  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.837  -3.110  -3.618  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.350  -1.835  -0.735  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.281  -3.008  -0.374  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.521  -0.826  -0.024  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.432   0.460  -0.420  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.705   1.563   0.421  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.863   2.316   1.127  0.00  0.00           C+0
HETATM   28  H   UNK     0       3.095  -2.513   1.523  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.493  -1.115   0.502  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.135  -2.207   0.060  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.341   0.436   2.271  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.382   2.740   2.828  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.725   1.633   2.982  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.670   2.253   0.875  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.423   3.685   1.847  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.322   4.551   1.522  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.012   5.551   1.010  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.312   5.239  -0.105  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.871   4.737  -0.398  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.611   4.794  -1.619  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.423   2.700  -1.070  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.859   1.756  -1.024  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.476   3.693  -1.345  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.077   3.641  -2.375  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.485   1.347  -3.038  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.525   3.020  -4.119  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.055   1.461  -1.380  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.259   0.151  -3.380  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.716  -0.655  -3.103  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.151  -0.887  -1.257  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.212  -3.284  -1.997  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.837  -1.290  -4.230  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.549  -2.890  -3.992  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.857  -1.609  -2.814  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.938  -3.424  -3.079  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.255  -3.997  -4.106  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.538  -2.413  -4.407  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.061  -1.216   0.876  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.475   2.900   0.433  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.538   1.607   1.625  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.530   2.993   1.912  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   26    6    4   31                                             
CONECT    6    5    7   32   33                                             
CONECT    7    6    8   34   35                                             
CONECT    8    7   10    9   12                                             
CONECT    9    8   36   37   38                                             
CONECT   10    8   11   39   40                                             
CONECT   11   10   41                                                       
CONECT   12   42   13   26    8                                             
CONECT   13   12   14   43   44                                             
CONECT   14   13   15   16   45                                             
CONECT   15   14   46                                                       
CONECT   16   17   47   14   25                                             
CONECT   17   16   18   48   49                                             
CONECT   18   17   19   22   50                                             
CONECT   19   18   20   21   51                                             
CONECT   20   19   52   53   54                                             
CONECT   21   19   55   56   57                                             
CONECT   22   23   18   24                                                  
CONECT   23   22                                                            
CONECT   24   25   22   58                                                  
CONECT   25   26   16   24                                                  
CONECT   26    5   27   25   12                                             
CONECT   27   26   59   60   61                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    2.6744   -1.7314    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.8864    1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.0632    2.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.0974    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.9878    1.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0446    2.0883    2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    2.9090    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    3.5526    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3122    4.7786    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064    4.1324   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    3.1206   -1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    2.4614   -0.5476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6851    3.0253   -1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    1.8999   -2.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1068    2.4829   -3.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.9321   -1.6913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5962   -0.2363   -2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -1.3321   -1.8046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8699   -2.4880   -2.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0960   -2.0379   -3.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -3.1097   -3.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.8355   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -3.0079   -0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -0.8264   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    0.4597   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5632    0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8628    2.3163    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   -2.5127    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -1.1151    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -2.2067    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.4356    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    2.7400    2.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    1.6334    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    2.2535    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    3.6851    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    4.5510    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    5.5511    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    5.2395   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    4.7374   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    4.7942   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    2.6997   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.7558   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    3.6929   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    3.6409   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.3475   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    3.0201   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    1.4612   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    0.1512   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.6552   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -0.8873   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -3.2838   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.2899   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494   -2.8898   -3.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574   -1.6085   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -3.4237   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -3.9971   -4.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.4132   -4.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.2161    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8996    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.6072    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    2.9927    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 26 27  1  1
 12 42  1  6
 16 17  1  0
 16 47  1  1
 26 25  1  0
 22 23  2  0
 18 17  1  0
 18 19  1  0
 12 13  1  0
  8 10  1  6
 13 14  1  0
  5  4  1  0
 12 26  1  0
 14 15  1  0
 14 16  1  0
  8  9  1  0
 25 16  1  0
 19 20  1  0
 25 24  2  0
 19 21  1  0
 18 22  1  0
  4  2  1  0
 22 24  1  0
  2  3  2  0
  2  1  1  0
 12  8  1  0
 10 11  1  0
 13 43  1  0
 13 44  1  0
 24 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 14 45  1  6
 18 50  1  1
 17 48  1  0
 17 49  1  0
  5 31  1  1
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 19 51  1  1
 10 39  1  0
 10 40  1  0
 15 46  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 11 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
1a-Acetoxy-7b,18-dihydroxyabieta-9(11)-ene-12-one	Generator
1Α-acetoxy-7β,18-dihydroxyabieta-9(11)-ene-12-one	Generator

Chemical Formula

C₂₂H₃₄O₅

Average Mass

378.5090 Da

Monoisotopic Mass

378.24062 Da

IUPAC Name

(1R,4S,4aS,7S,8aS,9S,10aS)-9-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-6-oxo-7-(propan-2-yl)-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-yl acetate

Traditional Name

(1R,4S,4aS,7S,8aS,9S,10aS)-9-hydroxy-1-(hydroxymethyl)-7-isopropyl-1,4a-dimethyl-6-oxo-3,4,7,8,8a,9,10,10a-octahydro-2H-phenanthren-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C3=C([H])C(=O)[C@@]([H])(C([H])([H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H34O5/c1-12(2)14-8-15-16(9-17(14)25)22(5)19(10-18(15)26)21(4,11-23)7-6-20(22)27-13(3)24/h9,12,14-15,18-20,23,26H,6-8,10-11H2,1-5H3/t14-,15-,18-,19-,20-,21-,22+/m0/s1

InChI Key

BGAIDCNTIZDXRM-ISFVSELCSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Isodon inflexus	JEOL database	Xie, W.-D., et al, Phytochem. 81, 153 (2012)

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
Cyclohexenone
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary 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	2.28	ALOGPS
logP	2.22	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	16.86	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.33 m³·mol⁻¹	ChemAxon
Polarizability	42.21 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

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

66560891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xie, W.-D., et al. (2012). Xie, W.-D., et al, Phytochem. 81, 153 (2012). Phytochem..

Showing NP-Card for inflexanin C (NP0041528)

MOL for NP0041528 (inflexanin C)

3D MOL for NP0041528 (inflexanin C)

3D SDF for NP0041528 (inflexanin C)

3D-SDF for NP0041528 (inflexanin C)

PDB for NP0041528 (inflexanin C)

3D PDB for NP0041528 (inflexanin C)

SMILES for NP0041528 (inflexanin C)

INCHI for NP0041528 (inflexanin C)

Structure for NP0041528 (inflexanin C)

3D Structure for NP0041528 (inflexanin C)