NP-MRD: Showing NP-Card for Geoditin B (NP0025990)

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Record Information

Version

2.0

Created at

2021-06-19 17:58:02 UTC

Updated at

2021-06-29 23:51:15 UTC

NP-MRD ID

NP0025990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Geoditin B

Provided By

JEOL Database JEOL Logo

Description

Geoditin B is found in Geodia japonica and Rhabdastrella aff. distincta. Geoditin B was first documented in 2001 (Zhang, W.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119583D          

 78 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 23 22  1  0
 10  8  2  0
 22 20  1  0
  8  6  1  0
 19 20  1  0
  6  5  1  0
 25 24  1  0
  5  4  2  0
 35 34  1  0
  4  2  1  0
 35 24  1  0
  2  1  1  0
 16 17  2  0
 33 28  1  0
 13 14  1  0
 20 15  1  0
  8  9  1  0
 15 16  1  0
  6  7  2  0
 16 18  1  0
  2  3  2  0
 18 19  1  0
 28 29  1  0
 33 34  1  0
 25 26  1  6
 15 13  2  0
 20 21  1  1
 28 25  1  0
 35 36  1  6
 13 12  1  0
 25 27  1  0
 35 19  1  0
 19 53  1  6
 12 11  2  0
 29 30  1  0
 24 23  1  0
 30 31  1  0
 11 10  1  0
 30 32  2  0
 33 72  1  0
 33 73  1  0
 28 68  1  1
 34 74  1  0
 34 75  1  0
 24 61  1  6
 23 59  1  0
 23 60  1  0
 22 57  1  0
 22 58  1  0
 18 51  1  0
 18 52  1  0
 12 47  1  0
 11 46  1  0
 10 45  1  0
  5 41  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
M  END


  Mrv1652306192119583D          

 78 80  0  0  0  0            999 V2000
  -10.7215   -2.9868   -3.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654   -3.0167   -2.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6439   -2.5023   -1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -3.6756   -3.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530   -3.7252   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -4.4055   -2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -5.0639   -3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -4.3177   -1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -5.5682   -2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -3.1788   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -2.9337   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -1.7598    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.4245    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -2.6084    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -0.1516    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    1.1014    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    1.1751    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    2.2998    0.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0593    1.6230    1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    0.3962    2.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9002    0.6851    3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.4506    2.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0864    0.3432    2.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4326    1.6218    1.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6925    2.3708    2.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4293    3.2291    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.3603    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.2345    3.5931 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3854    4.0239    4.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    4.3509    5.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    5.1615    5.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    4.0384    6.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    4.1738    3.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8741    3.4201    2.7549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1573    2.5332    1.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3770    3.4754    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8400   -1.9724   -4.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5620   -3.6735   -4.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6311   -3.2962   -3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012   -4.1040   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2790   -3.3039   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -5.6658   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -5.6001   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976   -6.4500   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -2.3216   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -3.7296   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.9792    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -2.9979    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -2.3553    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -3.4216    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    2.9287    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.8579   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    1.1925    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    1.4864    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.9525    4.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.2065    3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -1.3094    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.8552    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.3544    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.5959    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    1.2477    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.7026    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    4.2001    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    3.4565    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.7779    3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    0.6661    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    1.8691    3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    2.5552    4.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    4.5800    5.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    5.4148    6.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    6.0883    5.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.9569    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    4.7195    4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    4.1501    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    2.8264    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    4.0148    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    2.9119   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.2559    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0  0  0  0
 10  8  2  0  0  0  0
 22 20  1  0  0  0  0
  8  6  1  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
 25 24  1  0  0  0  0
  5  4  2  0  0  0  0
 35 34  1  0  0  0  0
  4  2  1  0  0  0  0
 35 24  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  2  0  0  0  0
 33 28  1  0  0  0  0
 13 14  1  0  0  0  0
 20 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  2  0  0  0  0
 16 18  1  0  0  0  0
  2  3  2  0  0  0  0
 18 19  1  0  0  0  0
 28 29  1  0  0  0  0
 33 34  1  0  0  0  0
 25 26  1  6  0  0  0
 15 13  2  0  0  0  0
 20 21  1  1  0  0  0
 28 25  1  0  0  0  0
 35 36  1  6  0  0  0
 13 12  1  0  0  0  0
 25 27  1  0  0  0  0
 35 19  1  0  0  0  0
 19 53  1  6  0  0  0
 12 11  2  0  0  0  0
 29 30  1  0  0  0  0
 24 23  1  0  0  0  0
 30 31  1  0  0  0  0
 11 10  1  0  0  0  0
 30 32  2  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 28 68  1  1  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 24 61  1  6  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 12 47  1  0  0  0  0
 11 46  1  0  0  0  0
 10 45  1  0  0  0  0
  5 41  1  0  0  0  0
  4 40  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]/C(=C(/[H])\C(=C1/C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])\C([H])([H])[H])/C(/[H])=C(/C(=O)C(\[H])=C(/[H])C(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12+,19-10+,28-20+/t25-,26+,27+,30+,31+/m1/s1

> <INCHI_KEY>
CDPPOXOHMOXLAH-IVKTZRRBSA-N

> <FORMULA>
C31H42O5

> <MOLECULAR_WEIGHT>
494.672

> <EXACT_MASS>
494.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.541090303979175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,3aS,5aS,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.852471200666665

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.980667226882446

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.35075051997296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81046249119697

> <JCHEM_POLAR_SURFACE_AREA>
77.50999999999999

> <JCHEM_REFRACTIVITY>
145.31659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,3aS,5aS,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
  -10.7215   -2.9868   -3.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654   -3.0167   -2.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6439   -2.5023   -1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -3.6756   -3.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530   -3.7252   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -4.4055   -2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -5.0639   -3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -4.3177   -1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -5.5682   -2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -3.1788   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -2.9337   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -1.7598    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.4245    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -2.6084    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -0.1516    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    1.1014    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    1.1751    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    2.2998    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.6230    1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    0.3962    2.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9002    0.6851    3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.4506    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.3432    2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.6218    1.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6925    2.3708    2.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4293    3.2291    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.3603    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.2345    3.5931 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3854    4.0239    4.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    4.3509    5.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    5.1615    5.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    4.0384    6.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    4.1738    3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    3.4201    2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    2.5332    1.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3770    3.4754    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8400   -1.9724   -4.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5620   -3.6735   -4.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6311   -3.2962   -3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012   -4.1040   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2790   -3.3039   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -5.6658   -2.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -5.6001   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976   -6.4500   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864   -2.3216   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -3.7296   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -0.9792    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -2.9979    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -2.3553    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -3.4216    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    2.9287    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.8579   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    1.1925    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455    1.4864    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    0.9525    4.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709   -0.2065    3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -1.3094    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.8552    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.3544    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.5959    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    1.2477    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.7026    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    4.2001    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    3.4565    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.7779    3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    0.6661    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    1.8691    3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    2.5552    4.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    4.5800    5.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    5.4148    6.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    6.0883    5.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.9569    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    4.7195    4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    4.1501    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    2.8264    3.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609    4.0148    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    2.9119   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.2559    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 10  8  2  0
 22 20  1  0
  8  6  1  0
 19 20  1  0
  6  5  1  0
 25 24  1  0
  5  4  2  0
 35 34  1  0
  4  2  1  0
 35 24  1  0
  2  1  1  0
 16 17  2  0
 33 28  1  0
 13 14  1  0
 20 15  1  0
  8  9  1  0
 15 16  1  0
  6  7  2  0
 16 18  1  0
  2  3  2  0
 18 19  1  0
 28 29  1  0
 33 34  1  0
 25 26  1  6
 15 13  2  0
 20 21  1  1
 28 25  1  0
 35 36  1  6
 13 12  1  0
 25 27  1  0
 35 19  1  0
 19 53  1  6
 12 11  2  0
 29 30  1  0
 24 23  1  0
 30 31  1  0
 11 10  1  0
 30 32  2  0
 33 72  1  0
 33 73  1  0
 28 68  1  1
 34 74  1  0
 34 75  1  0
 24 61  1  6
 23 59  1  0
 23 60  1  0
 22 57  1  0
 22 58  1  0
 18 51  1  0
 18 52  1  0
 12 47  1  0
 11 46  1  0
 10 45  1  0
  5 41  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 31 69  1  0
 31 70  1  0
 31 71  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     -10.722  -2.987  -3.700  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.565  -3.017  -2.736  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.644  -2.502  -1.623  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.315  -3.676  -3.193  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.253  -3.725  -2.377  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.018  -4.406  -2.844  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.004  -5.064  -3.880  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.796  -4.318  -1.976  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.963  -5.568  -2.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.521  -3.179  -1.309  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.369  -2.934  -0.462  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.171  -1.760   0.165  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.035  -1.425   1.030  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.382  -2.608   1.706  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.629  -0.152   1.259  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.300   1.101   0.714  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.436   1.175   0.273  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.401   2.300   0.854  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.059   1.623   1.131  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.405   0.396   2.025  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.900   0.685   3.458  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.874  -0.451   2.066  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.086   0.343   2.565  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.433   1.622   1.751  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.692   2.371   2.372  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.429   3.229   1.310  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.771   1.360   2.858  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.260   3.235   3.593  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.385   4.024   4.036  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.415   4.351   5.357  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.640   5.162   5.652  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.576   4.038   6.189  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.094   4.174   3.276  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.874   3.420   2.755  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.157   2.533   1.523  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.377   3.475   0.303  0.00  0.00           C+0
HETATM   37  H   UNK     0     -10.840  -1.972  -4.089  0.00  0.00           H+0
HETATM   38  H   UNK     0     -10.562  -3.674  -4.536  0.00  0.00           H+0
HETATM   39  H   UNK     0     -11.631  -3.296  -3.178  0.00  0.00           H+0
HETATM   40  H   UNK     0      -8.301  -4.104  -4.189  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.279  -3.304  -1.379  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.452  -5.666  -2.964  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.206  -5.600  -1.214  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.598  -6.450  -1.856  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.186  -2.322  -1.415  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.639  -3.730  -0.361  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.912  -0.979   0.007  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.559  -2.998   1.099  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.015  -2.355   2.703  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.095  -3.422   1.885  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.751   2.929   1.675  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.399   2.858  -0.086  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.243   1.192   0.156  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.646   1.486   3.494  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.096   0.953   4.146  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.371  -0.207   3.891  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.762  -1.309   2.735  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.098  -0.855   1.071  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.931  -0.354   2.523  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.954   0.596   3.622  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.739   1.248   0.763  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.496   2.703   0.352  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.966   4.200   1.140  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.457   3.457   1.619  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.431   0.778   3.721  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.047   0.666   2.057  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.688   1.869   3.180  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.954   2.555   4.400  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.535   4.580   5.417  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.659   5.415   6.716  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.619   6.088   5.074  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.405   4.957   2.576  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.809   4.720   4.184  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.088   4.150   2.525  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.495   2.826   3.585  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.461   4.015   0.041  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.693   2.912  -0.582  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.112   4.256   0.480  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   10    6    9                                                  
CONECT    9    8   42   43   44                                             
CONECT   10    8   11   45                                                  
CONECT   11   12   10   46                                                  
CONECT   12   13   11   47                                                  
CONECT   13   14   15   12                                                  
CONECT   14   13   48   49   50                                             
CONECT   15   20   16   13                                                  
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   51   52                                             
CONECT   19   20   18   35   53                                             
CONECT   20   22   19   15   21                                             
CONECT   21   20   54   55   56                                             
CONECT   22   23   20   57   58                                             
CONECT   23   22   24   59   60                                             
CONECT   24   25   35   23   61                                             
CONECT   25   24   26   28   27                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   65   66   67                                             
CONECT   28   33   29   25   68                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   69   70   71                                             
CONECT   32   30                                                            
CONECT   33   28   34   72   73                                             
CONECT   34   35   33   74   75                                             
CONECT   35   34   24   36   19                                             
CONECT   36   35   76   77   78                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
  -10.7215   -2.9868   -3.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5654   -3.0167   -2.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6439   -2.5023   -1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -3.6756   -3.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2530   -3.7252   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -4.4055   -2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -5.0639   -3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -4.3177   -1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -5.5682   -2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -3.1788   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -2.9337   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -1.7598    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.4245    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -2.6084    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -0.1516    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    1.1014    0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    1.1751    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    2.2998    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.6230    1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    0.3962    2.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9002    0.6851    3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -0.4506    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.3432    2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.6218    1.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6925    2.3708    2.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4293    3.2291    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.3603    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.2345    3.5931 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3854    4.0239    4.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    4.3509    5.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    5.1615    5.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    4.0384    6.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    4.1738    3.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    3.4201    2.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9662    4.2001    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    3.4565    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6585    5.4148    6.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6932    2.9119   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₅

Average Mass

494.6720 Da

Monoisotopic Mass

494.30322 Da

IUPAC Name

(3Z,3aS,5aS,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate

Traditional Name

(3Z,3aS,5aS,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(=C1/C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])\C([H])([H])[H])/C(/[H])=C(/C(=O)C(\[H])=C(/[H])C(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12+,19-10+,28-20+/t25-,26+,27+,30+,31+/m1/s1

InChI Key

CDPPOXOHMOXLAH-IVKTZRRBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Geodia japonica	JEOL database	Zhang, W.-H., et al, J. Nat. Prod. 64, 1489 (2001)
Rhabdastrella aff. distincta	-	KNApSAcK

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	5.58	ALOGPS
logP	5.85	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	19.35	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.32 m³·mol⁻¹	ChemAxon
Polarizability	58.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhang, W.-H., et al. (2001). Zhang, W.-H., et al, J. Nat. Prod. 64, 1489 (2001). J. Nat. Prod..

Showing NP-Card for Geoditin B (NP0025990)

MOL for NP0025990 (Geoditin B)

3D MOL for NP0025990 (Geoditin B)

3D SDF for NP0025990 (Geoditin B)

3D-SDF for NP0025990 (Geoditin B)

PDB for NP0025990 (Geoditin B)

3D PDB for NP0025990 (Geoditin B)

SMILES for NP0025990 (Geoditin B)

INCHI for NP0025990 (Geoditin B)

Structure for NP0025990 (Geoditin B)

3D Structure for NP0025990 (Geoditin B)