NP-MRD: Showing NP-Card for 4,10-epizedoarondiol (NP0043208)

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Record Information

Version

2.0

Created at

2021-06-21 00:40:40 UTC

Updated at

2021-06-30 00:18:46 UTC

NP-MRD ID

NP0043208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,10-epizedoarondiol

Provided By

JEOL Database JEOL Logo

Description

Zedoarondiol belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. 4,10-epizedoarondiol is found in Curcuma aromatica, Curcuma heyneana and Curcuma zedoaria. 4,10-epizedoarondiol was first documented in 2016 (PMID: 27997894). Based on a literature review a small amount of articles have been published on Zedoarondiol (PMID: 31726856) (PMID: 30245627) (PMID: 30064139) (PMID: 29274817).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102403D          

 42 43  0  0  0  0            999 V2000
    0.5689   -4.0264   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.6986   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -2.2435   -2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.9800   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.6615   -0.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1793   -0.1767    0.7701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700    0.3398    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1646    1.3377    2.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4224    1.5599    1.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0667    1.0492    0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3060    0.7311   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    2.0426   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.7427    2.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2654   -0.0779    3.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.4341    3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.7346    2.0439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5898   -2.5115    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -3.4796    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -3.9803   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -4.8148   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.3290   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -2.9467   -3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.2032   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.2499   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.7585   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.1007   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.9854    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.9215    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    2.2828    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.9865    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    0.9769    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    2.6160    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.0725    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    1.6170   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.4390   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    2.8338   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5711    4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.8346    4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.5153    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -2.2480    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.4709    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.2244    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 17  4  1  0  0  0  0
 10 11  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  2  0  0  0  0
  7 13  1  0  0  0  0
  4  2  2  3  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6 27  1  1  0  0  0
 13 16  1  0  0  0  0
 13 15  1  1  0  0  0
  7  8  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
 10 12  1  6  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 15 40  1  0  0  0  0
 12 36  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.5689   -4.0264   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.6986   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -2.2435   -2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.9800   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.6615   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.1767    0.7701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700    0.3398    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1646    1.3377    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.5599    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    1.0492    0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3060    0.7311   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    2.0426   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.7427    2.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2654   -0.0779    3.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.4341    3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.7346    2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -2.5115    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -3.4796    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -3.9803   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -4.8148   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.3290   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -2.9467   -3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.2032   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.2499   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.7585   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.1007   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.9854    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.9215    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    2.2828    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.9865    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    0.9769    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    2.6160    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.0725    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    1.6170   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.4390   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    2.8338   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5711    4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.8346    4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.5153    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -2.2480    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.4709    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.2244    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10  6  1  0
 17  4  1  0
 10 11  1  0
  5  4  1  0
 13 14  1  0
  6  7  1  0
 17 18  2  0
  7 13  1  0
  4  2  2  3
 16 17  1  0
  2  1  1  0
  2  3  1  0
  6  5  1  0
  6 27  1  1
 13 16  1  0
 13 15  1  1
  7  8  1  0
  7 28  1  6
  8  9  1  0
 10 12  1  6
 16 41  1  0
 16 42  1  0
  5 25  1  0
  5 26  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
 15 40  1  0
 12 36  1  0
M  END


  Mrv1652306212102403D          

 42 43  0  0  0  0            999 V2000
    0.5689   -4.0264   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.6986   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -2.2435   -2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.9800   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.6615   -0.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1793   -0.1767    0.7701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700    0.3398    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1646    1.3377    2.6942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4224    1.5599    1.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0667    1.0492    0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3060    0.7311   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    2.0426   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.7427    2.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2654   -0.0779    3.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.4341    3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.7346    2.0439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5898   -2.5115    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -3.4796    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -3.9803   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -4.8148   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.3290   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -2.9467   -3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.2032   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.2499   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.7585   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.1007   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.9854    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.9215    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    2.2828    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.9865    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    0.9769    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    2.6160    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.0725    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    1.6170   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.4390   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    2.8338   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5711    4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.8346    4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.5153    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -2.2480    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.4709    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.2244    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 17  4  1  0  0  0  0
 10 11  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  2  0  0  0  0
  7 13  1  0  0  0  0
  4  2  2  3  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6 27  1  1  0  0  0
 13 16  1  0  0  0  0
 13 15  1  1  0  0  0
  7  8  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
 10 12  1  6  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 15 40  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@@]2(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1

> <INCHI_KEY>
TXIKNNOOLCGADE-OSRDXIQISA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.354

> <EXACT_MASS>
252.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.666393854618633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.6684790029999998

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.98659154885906

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.357022737543517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.901566956677086

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
71.38519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-hexahydroazulen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.5689   -4.0264   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.6986   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -2.2435   -2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.9800   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.6615   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.1767    0.7701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700    0.3398    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1646    1.3377    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.5599    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    1.0492    0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3060    0.7311   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    2.0426   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.7427    2.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2654   -0.0779    3.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.4341    3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.7346    2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -2.5115    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -3.4796    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -3.9803   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -4.8148   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.3290   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -2.9467   -3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.2032   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.2499   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.7585   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.1007   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.9854    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.9215    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    2.2828    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.9865    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    0.9769    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    2.6160    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.0725    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    1.6170   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.4390   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    2.8338   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5711    4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.8346    4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.5153    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -2.2480    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.4709    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.2244    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10  6  1  0
 17  4  1  0
 10 11  1  0
  5  4  1  0
 13 14  1  0
  6  7  1  0
 17 18  2  0
  7 13  1  0
  4  2  2  3
 16 17  1  0
  2  1  1  0
  2  3  1  0
  6  5  1  0
  6 27  1  1
 13 16  1  0
 13 15  1  1
  7  8  1  0
  7 28  1  6
  8  9  1  0
 10 12  1  6
 16 41  1  0
 16 42  1  0
  5 25  1  0
  5 26  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
 15 40  1  0
 12 36  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       0.569  -4.026  -1.167  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.132  -2.699  -1.339  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.171  -2.244  -2.777  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666  -1.980  -0.324  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.388  -0.662  -0.466  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.179  -0.177   0.770  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.270   0.340   1.920  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.165   1.338   2.694  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.422   1.560   1.857  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.067   1.049   0.464  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.306   0.731  -0.364  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.301   2.043  -0.219  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.628  -0.743   2.828  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.265  -0.078   3.890  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.650  -1.434   3.555  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.242  -1.735   2.044  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.590  -2.511   1.061  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.265  -3.480   1.406  0.00  0.00           O+0
HETATM   19  H   UNK     0       1.571  -3.980  -1.607  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.005  -4.815  -1.677  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.696  -4.329  -0.125  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.757  -2.947  -3.377  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.845  -2.203  -3.187  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.606  -1.250  -2.910  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.095  -0.759  -1.298  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.653   0.101  -0.755  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.824  -0.985   1.142  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.452   0.922   1.470  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.625   2.283   2.830  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.448   0.987   3.692  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.246   0.977   2.287  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.712   2.616   1.863  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.899  -0.073   0.084  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.945   1.617  -0.457  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.039   0.439  -1.385  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.860   2.834  -0.315  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.311   0.571   4.558  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.727  -0.835   4.536  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.063   0.515   3.432  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.903  -2.248   3.075  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.705  -2.471   2.713  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.057  -1.224   1.517  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   22   23   24                                             
CONECT    4   17    5    2                                                  
CONECT    5    4    6   25   26                                             
CONECT    6   10    7    5   27                                             
CONECT    7    6   13    8   28                                             
CONECT    8    7    9   29   30                                             
CONECT    9   10    8   31   32                                             
CONECT   10    9    6   11   12                                             
CONECT   11   10   33   34   35                                             
CONECT   12   10   36                                                       
CONECT   13   14    7   16   15                                             
CONECT   14   13   37   38   39                                             
CONECT   15   13   40                                                       
CONECT   16   17   13   41   42                                             
CONECT   17    4   18   16                                                  
CONECT   18   17                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

RDKit          3D

42 43  0  0  0  0  0  0  0  0999 V2000
    0.5689   -4.0264   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.6986   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -2.2435   -2.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.9800   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -0.6615   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.1767    0.7701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700    0.3398    1.9196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1646    1.3377    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.5599    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    1.0492    0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3060    0.7311   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    2.0426   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.7427    2.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2654   -0.0779    3.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.4341    3.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.7346    2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -2.5115    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -3.4796    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -3.9803   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -4.8148   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -4.3290   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -2.9467   -3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.2032   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -1.2499   -2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -0.7585   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532    0.1007   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.9854    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.9215    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    2.2828    2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.9865    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    0.9769    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    2.6160    1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.0725    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    1.6170   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    0.4390   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    2.8338   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5711    4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.8346    4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.5153    3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -2.2480    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -2.4709    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.2244    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10  6  1  0
 17  4  1  0
 10 11  1  0
  5  4  1  0
 13 14  1  0
  6  7  1  0
 17 18  2  0
  7 13  1  0
  4  2  2  3
 16 17  1  0
  2  1  1  0
  2  3  1  0
  6  5  1  0
  6 27  1  1
 13 16  1  0
 13 15  1  1
  7  8  1  0
  7 28  1  6
  8  9  1  0
 10 12  1  6
 16 41  1  0
 16 42  1  0
  5 25  1  0
  5 26  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
 15 40  1  0
 12 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₃

Average Mass

252.3540 Da

Monoisotopic Mass

252.17254 Da

IUPAC Name

(1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one

Traditional Name

(1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-hexahydroazulen-6-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@@]2(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1

InChI Key

TXIKNNOOLCGADE-OSRDXIQISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pydridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Curcuma aromatica	LOTUS Database	35616633
Curcuma heyneana	JEOL database	Saifudin, A., et al, J. Nat. Prod. 76, 223 (2013)
Curcuma zedoaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.15	ALOGPS
logP	1.67	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.36	ChemAxon
pKa (Strongest Basic)	-2.9	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	0	ChemAxon
Refractivity	71.39 m³·mol⁻¹	ChemAxon
Polarizability	28.67 Å³	ChemAxon
Number of Rings	2	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

C00020357

Chemspider ID

21244594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24834047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Al-Amin M, Eltayeb NM, Khairuddean M, Salhimi SM: Bioactive chemical constituents from Curcuma caesia Roxb. rhizomes and inhibitory effect of curcuzederone on the migration of triple-negative breast cancer cell line MDA-MB-231. Nat Prod Res. 2021 Sep;35(18):3166-3170. doi: 10.1080/14786419.2019.1690489. Epub 2019 Nov 15. [PubMed:31726856 ]
Attiq A, Jalil J, Husain K, Ahmad W: Raging the War Against Inflammation With Natural Products. Front Pharmacol. 2018 Sep 7;9:976. doi: 10.3389/fphar.2018.00976. eCollection 2018. [PubMed:30245627 ]
Mao H, Tao T, Wang X, Liu M, Song D, Liu X, Shi D: Zedoarondiol Attenuates Endothelial Cells Injury Induced by Oxidized Low-Density Lipoprotein via Nrf2 Activation. Cell Physiol Biochem. 2018;48(4):1468-1479. doi: 10.1159/000492257. Epub 2018 Jul 31. [PubMed:30064139 ]
Anuchapreeda S, Khumpirapang N, Rupitiwiriya K, Tho-Iam L, Saiai A, Okonogi S, Usuki T: Cytotoxicity and inhibition of leukemic cell proliferation by sesquiterpenes from rhizomes of Mah-Lueang (Curcuma cf. viridiflora Roxb.). Bioorg Med Chem Lett. 2018 Feb 1;28(3):410-414. doi: 10.1016/j.bmcl.2017.12.029. Epub 2017 Dec 13. [PubMed:29274817 ]
Mao H, Tao T, Song D, Liu M, Wang X, Liu X, Shi D: Zedoarondiol Inhibits Platelet-Derived Growth Factor-Induced Vascular Smooth Muscle Cells Proliferation via Regulating AMP-Activated Protein Kinase Signaling Pathway. Cell Physiol Biochem. 2016;40(6):1506-1520. doi: 10.1159/000453201. Epub 2016 Dec 21. [PubMed:27997894 ]
Saifudin, A., et al. (2013). Saifudin, A., et al, J. Nat. Prod. 76, 223 (2013). J. Nat. Prod..

Showing NP-Card for 4,10-epizedoarondiol (NP0043208)

MOL for NP0043208 (4,10-epizedoarondiol)

3D MOL for NP0043208 (4,10-epizedoarondiol)

3D SDF for NP0043208 (4,10-epizedoarondiol)

3D-SDF for NP0043208 (4,10-epizedoarondiol)

PDB for NP0043208 (4,10-epizedoarondiol)

3D PDB for NP0043208 (4,10-epizedoarondiol)

SMILES for NP0043208 (4,10-epizedoarondiol)

INCHI for NP0043208 (4,10-epizedoarondiol)

Structure for NP0043208 (4,10-epizedoarondiol)

3D Structure for NP0043208 (4,10-epizedoarondiol)