NP-MRD: Showing NP-Card for 12-O-demethylcryptojaponol (NP0030294)

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Record Information

Version

2.0

Created at

2021-06-19 21:41:27 UTC

Updated at

2021-06-29 23:58:10 UTC

NP-MRD ID

NP0030294

Secondary Accession Numbers

NP0137914

Natural Product Identification

Common Name

12-O-demethylcryptojaponol

Provided By

JEOL Database JEOL Logo

Description

11-Hydroxysugiol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 12-O-demethylcryptojaponol is found in Caryopteris mongholica, Crossopetalum gaumeri, Cryptomeria japonica, Plectranthus hadiensis, Salvia broussonetii, Salvia canariensis, Salvia montbretii, Salvia phlomoides, Salvinia molesta and S. phlomoides. 12-O-demethylcryptojaponol was first documented in 2015 (PMID: 25900047). Based on a literature review very few articles have been published on 11-hydroxysugiol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123413D          

 51 53  0  0  0  0            999 V2000
   -0.3017   -4.2714   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.7958   -2.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5733   -2.3710   -4.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.8459   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -2.0470   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -1.1938   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.0954   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.1308   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    1.2259   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.7163   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.3293   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.8173    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9886    1.9529   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.4465    1.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4920    2.1220    2.9395 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4854    1.1557    3.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4379    0.5213    2.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2001   -0.6117    3.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.5462    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.0834    1.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4777   -0.6979    0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6617   -1.4940   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -2.3542   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -4.5733   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -4.4824   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -4.9104   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -2.7484   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -3.0181   -4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -1.3409   -4.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -2.4255   -4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -2.8792   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.1390   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -0.7964   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5782    2.6958    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.6731    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.2160    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.4977    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    2.9992    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.3650    4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    1.6763    4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.2375    4.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5259   -1.4281    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    2.4521    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    1.8683    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    1.1226    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.9287    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -1.3999    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.0554   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 15 16  1  0  0  0  0
  4 10  1  0  0  0  0
 15 14  1  0  0  0  0
 10  8  2  0  0  0  0
  8  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4  2  1  0  0  0  0
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  7  6  2  0  0  0  0
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 12 20  1  0  0  0  0
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  6  5  1  0  0  0  0
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  5 31  1  0  0  0  0
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 11 33  1  0  0  0  0
  2 27  1  1  0  0  0
  1 24  1  0  0  0  0
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  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.3017   -4.2714   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.7958   -2.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5733   -2.3710   -4.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2109   -1.1938   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.0954   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.1308   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4733   -0.7163   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6512    1.4465    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    2.1220    2.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    1.1557    3.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.5213    2.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2001   -0.6117    3.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.5462    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.0834    1.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4777   -0.6979    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -1.4940   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -2.3542   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -4.5733   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -4.4824   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -4.9104   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0439    0.0554   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
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  4 10  1  0
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M  END


  Mrv1652306192123413D          

 51 53  0  0  0  0            999 V2000
   -0.3017   -4.2714   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.7958   -2.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5733   -2.3710   -4.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.8459   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -2.0470   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -1.1938   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.0954   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.1308   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    1.2259   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.7163   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.3293   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.8173    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9886    1.9529   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.4465    1.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4920    2.1220    2.9395 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4854    1.1557    3.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4379    0.5213    2.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2001   -0.6117    3.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.5462    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.0834    1.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4777   -0.6979    0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6617   -1.4940   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -2.3542   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3083    1.1390   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -0.7964   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    1.5809   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    2.5000   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.6958    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.6731    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.2160    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.4977    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    2.9992    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.3650    4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    1.6763    4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.2375    4.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.0338    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -1.4281    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    2.4521    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    1.8683    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    1.1226    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.9287    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -1.3999    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.0554   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 15 16  1  0  0  0  0
  4 10  1  0  0  0  0
 15 14  1  0  0  0  0
 10  8  2  0  0  0  0
  8  7  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  4  2  1  0  0  0  0
 22  6  1  0  0  0  0
  2  1  1  0  0  0  0
 17 20  1  0  0  0  0
  2  3  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  6  0  0  0
  7  6  2  0  0  0  0
 17 18  1  1  0  0  0
 12 20  1  0  0  0  0
 17 19  1  0  0  0  0
  6  5  1  0  0  0  0
 20 49  1  1  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
  5 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 33  1  0  0  0  0
  2 27  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1

> <INCHI_KEY>
GDLRDIDXYBIPFY-YWZLYKJASA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.633671359513194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.805566131999999

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.770444466869945

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.277805650849972

> <JCHEM_PKA_STRONGEST_BASIC>
-6.384427838617307

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.47509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,10aS)-5,6-dihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.3017   -4.2714   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.7958   -2.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5733   -2.3710   -4.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.8459   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -2.0470   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -1.1938   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.0954   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.1308   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    1.2259   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.7163   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.3293   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.8173    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9886    1.9529   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.4465    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    2.1220    2.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    1.1557    3.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.5213    2.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2001   -0.6117    3.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.5462    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.0834    1.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4777   -0.6979    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -1.4940   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -2.3542   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -4.5733   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -4.4824   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -4.9104   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -2.7484   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -3.0181   -4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -1.3409   -4.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -2.4255   -4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -2.8792   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.1390   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -0.7964   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    1.5809   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    2.5000   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.6958    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.6731    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.2160    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.4977    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    2.9992    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.3650    4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    1.6763    4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.2375    4.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.0338    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -1.4281    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    2.4521    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    1.8683    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    1.1226    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.9287    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -1.3999    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.0554   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 15 16  1  0
  4 10  1  0
 15 14  1  0
 10  8  2  0
  8  7  1  0
 16 17  1  0
 22 23  2  0
 12  7  1  0
  8  9  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  4  2  1  0
 22  6  1  0
  2  1  1  0
 17 20  1  0
  2  3  1  0
 12 14  1  0
 12 13  1  6
  7  6  2  0
 17 18  1  1
 12 20  1  0
 17 19  1  0
  6  5  1  0
 20 49  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 14 37  1  0
 14 38  1  0
 21 50  1  0
 21 51  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  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      -0.302  -4.271  -2.692  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.691  -2.796  -2.852  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.573  -2.371  -4.317  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.095  -1.846  -1.963  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.462  -2.047  -1.723  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.211  -1.194  -0.882  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.619  -0.095  -0.225  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.269   0.131  -0.527  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.397   1.226  -0.041  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.473  -0.716  -1.375  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.775  -0.329  -1.586  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.471   0.817   0.698  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.989   1.953  -0.216  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.651   1.446   1.861  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.492   2.122   2.939  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.485   1.156   3.556  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.438   0.521   2.521  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.200  -0.612   3.259  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.504   1.546   2.087  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.601  -0.083   1.333  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.478  -0.698   0.236  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.662  -1.494  -0.746  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.187  -2.354  -1.451  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.327  -4.573  -1.639  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.699  -4.482  -3.084  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.004  -4.910  -3.240  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.748  -2.748  -2.563  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.181  -3.018  -4.959  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.918  -1.341  -4.460  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.463  -2.426  -4.669  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.977  -2.879  -2.202  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.308   1.139  -0.386  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.121  -0.796  -2.364  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.595   1.581  -1.048  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.151   2.500  -0.668  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.578   2.696   0.320  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.032   0.673   2.335  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.967   2.216   1.488  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.825   2.498   3.725  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.006   2.999   2.534  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.922   0.365   4.071  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.058   1.676   4.335  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.664  -0.238   4.180  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.004  -1.034   2.648  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.526  -1.428   3.542  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.080   2.452   1.657  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.102   1.868   2.949  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.204   1.123   1.360  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.058  -0.929   1.791  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.195  -1.400   0.674  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.044   0.055  -0.319  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3   27                                             
CONECT    3    2   28   29   30                                             
CONECT    4    5   10    2                                                  
CONECT    5    4    6   31                                                  
CONECT    6   22    7    5                                                  
CONECT    7    8   12    6                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   32                                                       
CONECT   10    4    8   11                                                  
CONECT   11   10   33                                                       
CONECT   12    7   14   13   20                                             
CONECT   13   12   34   35   36                                             
CONECT   14   15   12   37   38                                             
CONECT   15   16   14   39   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   16   20   18   19                                             
CONECT   18   17   43   44   45                                             
CONECT   19   17   46   47   48                                             
CONECT   20   21   17   12   49                                             
CONECT   21   20   22   50   51                                             
CONECT   22   23   21    6                                                  
CONECT   23   22                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    9                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -0.3017   -4.2714   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.7958   -2.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5733   -2.3710   -4.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.8459   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -2.0470   -1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -1.1938   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.0954   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.1308   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    1.2259   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.7163   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.3293   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.8173    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9886    1.9529   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.4465    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    2.1220    2.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    1.1557    3.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.5213    2.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2001   -0.6117    3.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.5462    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -0.0834    1.3329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4777   -0.6979    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -1.4940   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -2.3542   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -4.5733   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -4.4824   -3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -4.9104   -3.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -2.7484   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -3.0181   -4.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -1.3409   -4.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -2.4255   -4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -2.8792   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.1390   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -0.7964   -2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    1.5809   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    2.5000   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    2.6958    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.6731    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.2160    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    2.4977    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    2.9992    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.3650    4.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    1.6763    4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.2375    4.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.0338    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -1.4281    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795    2.4521    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    1.8683    2.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    1.1226    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.9287    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -1.3999    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.0554   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 15 16  1  0
  4 10  1  0
 15 14  1  0
 10  8  2  0
  8  7  1  0
 16 17  1  0
 22 23  2  0
 12  7  1  0
  8  9  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  4  2  1  0
 22  6  1  0
  2  1  1  0
 17 20  1  0
  2  3  1  0
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 12 13  1  6
  7  6  2  0
 17 18  1  1
 12 20  1  0
 17 19  1  0
  6  5  1  0
 20 49  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 14 37  1  0
 14 38  1  0
 21 50  1  0
 21 51  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
(4AS,10as)-2,3,4,4a,10,10a-hexahydro-5,6-dihydroxy-1,1,4a-trimethyl-7-(1-methylethyl)phenanthren-9(1H)-one	ChEBI
12-O-Demethylcryptojapanol	ChEBI
12-O-Demethylcryptojaponol	ChEBI

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one

Traditional Name

(4aS,10aS)-5,6-dihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1

InChI Key

GDLRDIDXYBIPFY-YWZLYKJASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Caryopteris mongholica	LOTUS Database	35616633
Crossopetalum gaumeri	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Plectranthus hadiensis	LOTUS Database	35616633
Salvia broussonetii	LOTUS Database	35616633
Salvia canariensis	LOTUS Database	35616633
Salvia montbretii	LOTUS Database	35616633
Salvia phlomoides	LOTUS Database	35616633
Salvinia molesta	LOTUS Database	35616633
Solanum phlomoides	JEOL database	Rodrguez, B., Magn. Reson. Chem. 41, 741 (2003)

Chemical Taxonomy

Classification

Not classified

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	4.61	ALOGPS
logP	4.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.48 m³·mol⁻¹	ChemAxon
Polarizability	36.63 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

8578928

KEGG Compound ID

Not Available

BioCyc ID

CPD-20269

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

138962

Good Scents ID

Not Available

References

General References

Murata T, Selenge E, Oikawa S, Ageishi K, Batkhuu J, Sasaki K, Yoshizaki F: Cholinesterase-inhibitory diterpenoids and chemical constituents from aerial parts of Caryopteris mongolica. J Nat Med. 2015 Oct;69(4):471-8. doi: 10.1007/s11418-015-0908-6. Epub 2015 Apr 22. [PubMed:25900047 ]
Rodrguez, B. (2003). Rodrguez, B., Magn. Reson. Chem. 41, 741 (2003). Mag. Reson. Chem..

Showing NP-Card for 12-O-demethylcryptojaponol (NP0030294)

MOL for NP0030294 (12-O-demethylcryptojaponol)

3D MOL for NP0030294 (12-O-demethylcryptojaponol)

3D SDF for NP0030294 (12-O-demethylcryptojaponol)

3D-SDF for NP0030294 (12-O-demethylcryptojaponol)

PDB for NP0030294 (12-O-demethylcryptojaponol)

3D PDB for NP0030294 (12-O-demethylcryptojaponol)

SMILES for NP0030294 (12-O-demethylcryptojaponol)

INCHI for NP0030294 (12-O-demethylcryptojaponol)

Structure for NP0030294 (12-O-demethylcryptojaponol)

3D Structure for NP0030294 (12-O-demethylcryptojaponol)