NP-MRD: Showing NP-Card for Odonicin (NP0139793)

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Record Information

Version

2.0

Created at

2022-06-29 20:10:53 UTC

Updated at

2022-06-29 20:10:53 UTC

NP-MRD ID

NP0139793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Odonicin

Description

Odonicin belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Odonicin is found in Isodon eriocalyx, Isodon henryi, Isodon longitubus and Isodon nervosus. Odonicin was first documented in 2003 (PMID: 12837357). Based on a literature review very few articles have been published on Odonicin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222102D          

 31 35  0  0  1  0            999 V2000
    3.5942    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    2.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    0.2320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0408   -0.5700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7683   -1.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1312   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    0.0332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3349   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8432   -1.6366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4758   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -1.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7407   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.4609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4397    0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 11 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 10 24  1  6  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
    4.2544    1.9885   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    1.4445    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.9536    1.7701 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2498   -0.5493    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.1848    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -0.6880    1.0982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5006   -1.0581    1.3723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9653   -0.2129    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.1473    2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    1.4142    1.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3137    2.7825    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    0.7794    0.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2724    1.3542   -1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    2.1525   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    2.7425   -3.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    2.3718   -1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -0.6996    0.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4843   -1.4779   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -1.2345    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -1.1180   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -2.9159   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -3.4030    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -2.4816    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -2.9164    2.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    0.8010    0.9699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7733    1.3947    2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    1.1986   -0.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0291    0.0895   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    0.1270   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -1.0799   -3.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.2175   -2.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    2.3352   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253    2.1445    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    1.4379    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -0.8133    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -0.9535    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.2898    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -1.1182    3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -1.1828    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -0.4150    2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520   -0.5329    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    3.0122   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    1.1159    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    2.1334   -3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    2.9068   -3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    3.7390   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -0.9883   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -1.5590    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -1.9588    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -0.2068    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -2.0206   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.7358   -2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -0.3209   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -3.5656   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -4.4550    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    0.9200    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    2.4849    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    2.0620   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.9507   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.1782   -3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.9861   -4.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 31  2  0
 29 28  1  0
 28 27  1  0
 27  2  1  0
  2  1  2  3
  2  3  1  0
  3 26  1  0
 25 26  1  1
 25  6  1  0
  6  5  1  0
  5  4  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 25 27  1  0
 10 25  1  0
  4  3  1  0
 17  7  1  0
  7 23  1  1
 30 59  1  0
 30 60  1  0
 30 61  1  0
 27 58  1  6
  1 32  1  0
  1 33  1  0
  3 34  1  1
 26 56  1  0
 26 57  1  0
  6 39  1  6
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  8 40  1  0
  8 41  1  0
 11 42  1  0
 12 43  1  1
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  6
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
M  END


  Mrv1652306292222102D          

 31 35  0  0  1  0            999 V2000
    3.5942    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    2.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    0.2320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0408   -0.5700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7683   -1.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1312   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147   -0.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    0.0332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3349   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8432   -1.6366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4758   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -1.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7407   -1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.4609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4397    0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 11 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 10 24  1  6  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]11[C@@H](CC2)[C@@]23CO[C@]1(O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)C=CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3/t15-,16+,18-,19-,20+,22-,23+,24-/m1/s1

> <INCHI_KEY>
VIZWMBLJPXPZSQ-CMJIRCKQSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.975270053634944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,8S,9S,10S,11R)-10-(acetyloxy)-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-13-en-7-yl acetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.2175129373333338

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.658200550488575

> <JCHEM_PKA_STRONGEST_BASIC>
-4.286584991887172

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
109.62929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,8S,9S,10S,11R)-10-(acetyloxy)-9-hydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-13-en-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       6.709   2.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.240   3.084   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.857   4.495   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.153   1.844   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.535   0.433   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.409  -1.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.901  -2.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.712  -1.973   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.054  -0.596   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.850   0.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.225  -1.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.174  -3.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.488  -4.504   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.901  -4.580   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.783  -3.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.116  -2.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.510  -1.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.070  -1.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.744  -0.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.554   0.668   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.136   1.267   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.945   2.795   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.907   0.338   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.850   1.233   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.179  -3.715   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.008  -5.246   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.605  -3.060   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.871  -1.509   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.830  -0.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.829   0.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.323   1.122   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   12   25                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   24                                             
CONECT   11   10   12   16   19                                             
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   10                                                            
CONECT   25    7   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    6   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]11[C@@H](CC2)[C@@]23CO[C@]1(O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)C=CC3=O

InChI Identifier

InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3/t15-,16+,18-,19-,20+,22-,23+,24-/m1/s1

InChI Key

VIZWMBLJPXPZSQ-CMJIRCKQSA-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
Isodon eriocalyx	LOTUS Database	35616633
Isodon henryi	LOTUS Database	35616633
Isodon longitubus	LOTUS Database	35616633
Isodon nervosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Kaurane diterpenoid
Cyclohexenone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

34966863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14106499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang JX, Han QB, Zhao AH, Sun HD: Diterpenoids from Isodon japonica. Fitoterapia. 2003 Jul;74(5):435-8. doi: 10.1016/s0367-326x(03)00107-2. [PubMed:12837357 ]

Showing NP-Card for Odonicin (NP0139793)

MOL for NP0139793 (Odonicin)

3D MOL for NP0139793 (Odonicin)

3D SDF for NP0139793 (Odonicin)

3D-SDF for NP0139793 (Odonicin)

PDB for NP0139793 (Odonicin)

3D PDB for NP0139793 (Odonicin)

SMILES for NP0139793 (Odonicin)

INCHI for NP0139793 (Odonicin)

Structure for NP0139793 (Odonicin)

3D Structure for NP0139793 (Odonicin)