NP-MRD: Showing NP-Card for 13-Epimanool (NP0137552)

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Record Information

Version

2.0

Created at

2022-05-30 16:55:58 UTC

Updated at

2022-05-30 16:55:58 UTC

NP-MRD ID

NP0137552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-Epimanool

Description

13-Epi-manool, also known as (13S)-manool, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 13-Epimanool is found in Abies pinsapo, Cryptomeria japonica, Cunninghamia lanceolata, Larix decidua, Larix gmelinii, Larix gmelinii, Larix kaempferi, Larix sibirica, Picea jezoensis, Pinus radiata, Salvia palaestina and Salvia sclarea. 13-Epimanool was first documented in 2003 (PMID: 14558770). 13-Epi-manool is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 30445858) (PMID: 25531412) (PMID: 24916321) (PMID: 22129092).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    5.5640   -0.0962    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273   -0.7843    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.2352   -1.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5857    1.2644   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.5346   -2.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -0.8749   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -0.5195    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.9906    0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1492   -0.4891    2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.3454    3.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.9540    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    1.5241    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    0.3163    0.6860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9771    0.7059    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.1864    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.9357   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -0.3909   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.6150   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -1.8799   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193   -0.6224   -0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6489   -0.1833   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    0.8540    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -0.4681    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -1.7316    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.5955    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    1.7453   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    1.6281   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    0.2289   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.9741   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -0.4908   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -0.9764    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    0.5782    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -2.1061    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -2.4273    2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.0886    4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4475    1.1037    3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.5097    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    2.1439    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    2.0799    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -0.2598    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.0549    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    0.6585    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    2.2747    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    1.7398   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496    2.8310   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    2.2367   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -0.6915   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    0.0277   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.6900   -2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110   -2.5293   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -2.2372    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.6263   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972    0.0227   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.7145   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.0564   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  3
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  6
  3  2  1  0
  2  1  2  3
  8 20  1  0
 20 21  1  6
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 14  1  0
 14 15  1  0
 14 16  1  0
 20 13  1  0
 14 13  1  0
 13 40  1  1
 12 38  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  8 33  1  1
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  2 24  1  0
  1 22  1  0
  1 23  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 19 51  1  0
 19 52  1  0
 18 49  1  0
 18 50  1  0
 17 47  1  0
 17 48  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END


  Mrv1652309272006432D          

 22 23  0  0  0  0            999 V2000
 9999.8457 9999.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0395 9997.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0891 9997.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.134210000.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.419010000.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.704510000.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.989810000.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.275310000.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2909 9999.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1160 9999.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7065 9999.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8457 9997.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.5593 9999.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8449 9998.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.8449 9998.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5593 9997.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2737 9998.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2737 9998.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1336 9999.3251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.4192 9998.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4192 9998.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1336 9997.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  6  0  0  0
  7  8  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 11  2  0  0  0  0
 19  4  1  6  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 22 15  1  0  0  0  0
 15 12  1  1  0  0  0
 19 14  1  0  0  0  0
 14  1  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0137552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=C)[C@H](CC[C@](C)(O)C=C)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1

> <INCHI_KEY>
CECREIRZLPLYDM-RAUXBKROSA-N

> <FORMULA>
C20H34O

> <MOLECULAR_WEIGHT>
290.491

> <EXACT_MASS>
290.260965715

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20543819096727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.304419602999999

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.327628376231086

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3432953482365235

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
91.0783

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8666.3798666.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.7408661.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.7008661.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.0508666.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.7158667.729   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8662.3828666.959   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8661.0488667.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8659.7148666.959   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.6108665.627   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8663.1508665.627   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8662.3858665.412   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0    8666.3798661.548   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0    8667.7118665.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.3778664.637   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.3778663.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.7118662.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.0448663.097   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8669.0448664.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8665.0498665.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8663.7168664.637   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8663.7168663.097   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8665.0498662.327   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    5   19                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9   10                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11   20                                                            
CONECT   12   15                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15   19    1                                             
CONECT   15   14   16   22   12                                             
CONECT   16   15   17    2    3                                             
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   20    4   14                                                  
CONECT   20   19   21   11                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
(13S)-Labda-8(17),14-dien-13-ol	ChEBI
(13S)-Manool	ChEBI
(5S,9S,10S,13S)-Labda-8(17),14-dien-13-ol	ChEBI
Labda-8(17),14-dien-13(S)-ol	ChEBI
13-Epimanool	PhytoBank
13-epi-Manool	PhytoBank
epi-13-Manool	PhytoBank
(13S)-Labda-8(20),14-dien-13-ol	PhytoBank
delta8(20),14-Labdadien-13alpha-ol	PhytoBank
Δ8(20),14-Labdadien-13α-ol	PhytoBank
Δ8(20),14-Labdadien-13alpha-ol	PhytoBank

Chemical Formula

C₂₀H₃₄O

Average Mass

290.4910 Da

Monoisotopic Mass

290.26097 Da

IUPAC Name

(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

Traditional Name

(3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=C)[C@H](CC[C@](C)(O)C=C)[C@@]1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1

InChI Key

CECREIRZLPLYDM-RAUXBKROSA-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
Abies pinsapo	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Cunninghamia lanceolata	LOTUS Database	35616633
Larix decidua	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Picea jezoensis	LOTUS Database	35616633
Pinus radiata	LOTUS Database	35616633
Salvia palaestina	LOTUS Database	35616633
Salvia sclarea	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

Diterpenoid
Labdane diterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:76944 )
labdane diterpenoid (CHEBI:76944 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.35	ALOGPS
logP	5.3	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.33	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.08 m³·mol⁻¹	ChemAxon
Polarizability	36.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9066866

KEGG Compound ID

Not Available

BioCyc ID

CPD-14029

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10891602

PDB ID

Not Available

ChEBI ID

76944

Good Scents ID

Not Available

References

General References

Mahdavi Fikejvar E, Rezadoost H, Zakizadeh H, Mozaffarian V: A comparative study on the essential oil composition and antibacterial activities of different organs of wild growing Paeonia daurica subsp. tomentosa from Iran. Nat Prod Res. 2019 Nov;33(21):3153-3156. doi: 10.1080/14786419.2018.1516665. Epub 2018 Nov 16. [PubMed:30445858 ]
Ali A, Tabanca N, Demirci B, Blythe EK, Ali Z, Baser KH, Khan IA: Chemical composition and biological activity of four salvia essential oils and individual compounds against two species of mosquitoes. J Agric Food Chem. 2015 Jan 21;63(2):447-56. doi: 10.1021/jf504976f. Epub 2015 Jan 7. [PubMed:25531412 ]
Yang XW, Li SM, Li YL, Feng L, Shen YH, Lin S, Tian JM, Zeng HW, Wang N, Steinmetz A, Liu Y, Zhang WD: Chemical constituents of Abies delavayi. Phytochemistry. 2014 Sep;105:164-70. doi: 10.1016/j.phytochem.2014.05.012. Epub 2014 Jun 7. [PubMed:24916321 ]
Cheng SS, Chung MJ, Lin CY, Wang YN, Chang ST: Phytochemicals from Cunninghamia konishii Hayata act as antifungal agents. J Agric Food Chem. 2012 Jan 11;60(1):124-8. doi: 10.1021/jf2042196. Epub 2011 Dec 14. [PubMed:22129092 ]
Karioti A, Skaltsa H, Demetzos C, Perdetzoglou D, Economakis CD, Salem AB: Effect of nitrogen concentration of the nutrient solution on the volatile constituents of leaves of Salvia fruticosa Mill. in solution culture. J Agric Food Chem. 2003 Oct 22;51(22):6505-8. doi: 10.1021/jf030308k. [PubMed:14558770 ]

Showing NP-Card for 13-Epimanool (NP0137552)

MOL for NP0137552 (13-Epimanool)

3D MOL for NP0137552 (13-Epimanool)

3D SDF for NP0137552 (13-Epimanool)

3D-SDF for NP0137552 (13-Epimanool)

PDB for NP0137552 (13-Epimanool)

3D PDB for NP0137552 (13-Epimanool)

SMILES for NP0137552 (13-Epimanool)

INCHI for NP0137552 (13-Epimanool)

Structure for NP0137552 (13-Epimanool)

3D Structure for NP0137552 (13-Epimanool)