NP-MRD: Showing NP-Card for dichrostachine O (NP0034849)

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Record Information

Version

2.0

Created at

2021-06-20 18:27:39 UTC

Updated at

2021-06-30 00:05:30 UTC

NP-MRD ID

NP0034849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dichrostachine O

Provided By

JEOL Database JEOL Logo

Description

dichrostachine O is found in Dichrostachys cinerea. dichrostachine O was first documented in 2009 (Long, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120273D          

 88 93  0  0  0  0            999 V2000
    1.1161    2.1132    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.9020    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.6221    1.9229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    1.8018    2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.4232    3.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2509   -1.7228    2.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2431   -2.8781    3.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6393   -3.5555    3.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.3913    5.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -3.9574    3.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9424   -4.0815    1.7643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4006   -2.7949    1.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8701   -1.4620    1.8055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2220   -0.9861    2.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.3512    0.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1803   -0.1066   -0.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0016    0.7204   -1.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9990    0.0603   -2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5964   -0.8059   -3.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8986   -0.4050   -2.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1920   -0.2000   -3.6649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5469   -1.4295   -4.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.8972   -4.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.7753   -5.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.7409   -6.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    1.8507   -4.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    1.9243   -3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    2.8355   -3.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.9480   -2.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3837    1.6264   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.9379   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    3.4874   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    4.6800    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    2.5418    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358    2.9515    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    4.2510    1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073    2.0200    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    0.6831    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863   -0.1978    2.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    0.2634    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    1.2030    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    0.7364   -0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    2.9513    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.3229    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.2643    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.5576    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.6361    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.0098    3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8746   -3.9845    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -4.3686    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -2.8443    3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0721   -1.8197    5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -1.7595    5.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -4.9329    3.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -3.7404    3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -4.9005    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -4.3597    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -2.8192    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.8404    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -1.7446    3.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -0.0845    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.7615    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -0.7733    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.0755   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.3788    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    1.7092   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    0.2772   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    1.6138   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.0811   -3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -1.2435   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.2391   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.9802   -4.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.0865   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.0528   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -1.1838   -5.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.4911   -7.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.7066   -7.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    2.7451   -6.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7112   -1.0906    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -0.7783    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
 29 31  1  0  0  0  0
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 11 10  1  0  0  0  0
 29 28  1  0  0  0  0
 31 22  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
    1.1161    2.1132    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.9020    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.6221    1.9229 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0745   -0.0845    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9893   -0.9802   -4.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9902   -0.7783    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
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  2  1  2  3
 15 16  1  0
 11 10  1  0
 29 28  1  0
 31 22  1  0
 22 23  1  0
 23 25  1  0
 25 28  2  0
  7  8  1  1
 31 32  1  1
 11 12  1  0
 23 24  1  0
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 25 26  1  0
 10  7  1  0
 26 27  1  0
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 36 37  2  0
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 37 39  1  0
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 13 12  1  0
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 19 71  1  0
 19 72  1  0
 19 73  1  0
M  END


  Mrv1652306202120273D          

 88 93  0  0  0  0            999 V2000
    1.1161    2.1132    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.9020    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.6221    1.9229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    1.8018    2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.4232    3.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2509   -1.7228    2.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2431   -2.8781    3.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6393   -3.5555    3.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.3913    5.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -3.9574    3.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9424   -4.0815    1.7643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4006   -2.7949    1.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8701   -1.4620    1.8055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2220   -0.9861    2.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1803   -0.1066   -0.2013 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  6  1  0  0  0  0
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 10  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6  5  1  0  0  0  0
 43 44  1  0  0  0  0
 36 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 32  2  0  0  0  0
 32 44  1  0  0  0  0
  5  3  1  0  0  0  0
 37 38  1  0  0  0  0
 17 31  1  0  0  0  0
 40 41  1  0  0  0  0
 18 20  2  0  0  0  0
 34 35  2  0  0  0  0
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 22 21  1  0  0  0  0
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 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  3 47  1  6  0  0  0
 15 67  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
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 14 64  1  0  0  0  0
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 33 84  1  0  0  0  0
 38 85  1  0  0  0  0
 41 87  1  0  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C([H])=C(OC2=C1[H])[C@]12C(=O)C([H])=C(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]1([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-24,29,33,37-39,42H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23+,24+,29+,33+,35-,36-/m1/s1

> <INCHI_KEY>
LVNKBVBEDBVHKZ-JJKZBXJWSA-N

> <FORMULA>
C36H44O8

> <MOLECULAR_WEIGHT>
604.74

> <EXACT_MASS>
604.303618377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.67737034356628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,4aR,5S,8aS)-5-{[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-1-hydroxy-2-methoxy-6-methyl-4-oxo-1,4,4a,5,8,8a-hexahydronaphthalen-4a-yl]-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.191712999666667

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191460114506482

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.588673973178942

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2729301482410382

> <JCHEM_POLAR_SURFACE_AREA>
133.51999999999998

> <JCHEM_REFRACTIVITY>
169.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,4aR,5S,8aS)-5-{[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-1-hydroxy-2-methoxy-6-methyl-4-oxo-1,5,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
    1.1161    2.1132    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.9020    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.6221    1.9229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    1.8018    2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.4232    3.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   -1.7228    2.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2431   -2.8781    3.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6393   -3.5555    3.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.3913    5.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -3.9574    3.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -4.0815    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006   -2.7949    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -1.4620    1.8055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2220   -0.9861    2.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.3512    0.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1803   -0.1066   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.7204   -1.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9990    0.0603   -2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    0.5273   -2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.8059   -3.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.1592   -3.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.4050   -2.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1920   -0.2000   -3.6649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5469   -1.4295   -4.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674    0.8972   -4.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    0.7753   -5.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.7409   -6.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    1.8507   -4.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    1.9243   -3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    2.8355   -3.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.9480   -2.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3837    1.6264   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.9379   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    3.4874   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    4.6800    0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    2.5418    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358    2.9515    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    4.2510    1.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1073    2.0200    2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    0.6831    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863   -0.1978    2.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644    0.2634    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    1.2030    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799    0.7364   -0.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    2.9513    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.3229    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    0.2643    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.5576    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.6361    3.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.0098    3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0750    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -3.9845    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -4.3686    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -2.8443    3.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -3.2410    5.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.8197    5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8174   -1.7595    5.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -4.9329    3.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294   -3.7404    3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -4.9005    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -4.3597    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -2.8192    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.8404    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727   -1.7446    3.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -0.0845    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.7615    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -0.7733    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.0755   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350    0.3788    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    1.7092   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    0.2772   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    1.6138   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    0.0811   -3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -1.2435   -4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -2.2391   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -0.9802   -4.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.0865   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.0528   -3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -1.1838   -5.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    1.4911   -7.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.7066   -7.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    2.7451   -6.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    2.6365   -5.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    3.6473   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    4.7927    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    2.3347    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112   -1.0906    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -0.7783    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 29 31  1  0
  2 15  1  0
 13  6  1  0
  2  1  2  3
 15 16  1  0
 11 10  1  0
 29 28  1  0
 31 22  1  0
 22 23  1  0
 23 25  1  0
 25 28  2  0
  7  8  1  1
 31 32  1  1
 11 12  1  0
 23 24  1  0
  6 51  1  6
 25 26  1  0
 10  7  1  0
 26 27  1  0
  7  9  1  0
 36 37  2  0
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 37 39  1  0
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 39 40  2  0
 13 12  1  0
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 42 43  2  0
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 13 14  1  1
 13 15  1  0
 16 17  1  0
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  5  3  1  0
 37 38  1  0
 17 31  1  0
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 18 20  2  0
 34 35  2  0
 20 21  1  0
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 10 58  1  0
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 12 62  1  0
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  8 54  1  0
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 14 65  1  0
 14 66  1  0
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 19 73  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.116   2.113   1.370  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.700   0.902   1.308  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.056   0.622   1.923  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.631   1.802   2.474  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.913  -0.423   3.030  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.251  -1.723   2.523  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.243  -2.878   3.596  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.639  -3.555   3.592  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.999  -2.391   5.040  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.184  -3.957   3.258  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.942  -4.082   1.764  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.401  -2.795   1.138  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.870  -1.462   1.806  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.222  -0.986   2.797  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.081  -0.351   0.679  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.180  -0.107  -0.201  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.002   0.720  -1.522  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.999   0.060  -2.465  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.431   0.527  -2.406  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.596  -0.806  -3.408  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.831  -1.159  -3.688  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.899  -0.405  -2.849  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.192  -0.200  -3.665  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.547  -1.430  -4.299  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.067   0.897  -4.702  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.996   0.775  -5.720  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.972   1.741  -6.768  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.125   1.851  -4.611  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.191   1.924  -3.453  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.362   2.836  -3.456  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.379   0.948  -2.262  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.384   1.626  -1.295  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.368   2.938  -0.995  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.339   3.487  -0.035  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.366   4.680   0.245  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.277   2.542   0.575  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.236   2.951   1.506  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.371   4.251   1.913  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.107   2.020   2.063  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.015   0.683   1.686  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.886  -0.198   2.255  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.064   0.263   0.758  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.194   1.203   0.203  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.280   0.736  -0.707  0.00  0.00           O+0
HETATM   45  H   UNK     0       1.616   2.951   1.851  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.130   2.323   0.978  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.738   0.264   1.142  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.500   1.558   2.831  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.909  -0.636   3.437  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.344   0.010   3.862  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.913  -2.075   1.714  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.875  -3.985   2.612  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.688  -4.369   4.326  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.433  -2.844   3.843  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.927  -3.241   5.730  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.072  -1.820   5.133  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.817  -1.760   5.402  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.494  -4.933   3.655  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.229  -3.740   3.752  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.241  -4.901   1.567  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.879  -4.360   1.265  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.698  -2.819   0.082  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.696  -2.840   1.137  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.473  -1.745   3.539  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.075  -0.085   3.340  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.161  -0.762   2.281  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.838  -0.773   0.009  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.607  -1.075  -0.475  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.935   0.379   0.424  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.400   1.709  -1.264  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.909   0.277  -1.459  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.475   1.614  -2.536  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.037   0.081  -3.202  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.328  -1.244  -4.086  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.960  -2.239  -3.542  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.989  -0.980  -4.759  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.155  -1.087  -2.026  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.031   0.053  -3.008  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.114  -1.184  -5.056  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.770   1.491  -7.473  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.021   1.707  -7.308  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.167   2.745  -6.378  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.988   2.636  -5.343  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.659   3.647  -1.406  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.694   4.793   1.448  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.853   2.335   2.788  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.711  -1.091   1.914  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.990  -0.778   0.462  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    3   15    1                                                  
CONECT    3    2    4    5   47                                             
CONECT    4    3   48                                                       
CONECT    5    6    3   49   50                                             
CONECT    6   13   51    7    5                                             
CONECT    7    8   10    9    6                                             
CONECT    8    7   52   53   54                                             
CONECT    9    7   55   56   57                                             
CONECT   10   11    7   58   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   62   63                                             
CONECT   13    6   12   14   15                                             
CONECT   14   13   64   65   66                                             
CONECT   15    2   16   13   67                                             
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   31   70                                             
CONECT   18   17   20   19                                                  
CONECT   19   18   71   72   73                                             
CONECT   20   18   21   74                                                  
CONECT   21   20   22   75   76                                             
CONECT   22   31   23   21   77                                             
CONECT   23   22   25   24   78                                             
CONECT   24   23   79                                                       
CONECT   25   23   28   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   80   81   82                                             
CONECT   28   29   25   83                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32   17                                             
CONECT   32   31   33   44                                                  
CONECT   33   34   32   84                                                  
CONECT   34   36   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37   43   34                                                  
CONECT   37   36   39   38                                                  
CONECT   38   37   85                                                       
CONECT   39   37   40   86                                                  
CONECT   40   39   42   41                                                  
CONECT   41   40   87                                                       
CONECT   42   40   43   88                                                  
CONECT   43   42   36   44                                                  
CONECT   44   43   32                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   33                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  186    0
END

RDKit          3D

88 93  0  0  0  0  0  0  0  0999 V2000
    1.1161    2.1132    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    0.9020    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6980   -2.8192    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0745   -0.0845    3.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 73  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₈

Average Mass

604.7400 Da

Monoisotopic Mass

604.30362 Da

IUPAC Name

2-[(1S,4aR,5S,8aS)-5-{[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-1-hydroxy-2-methoxy-6-methyl-4-oxo-1,4,4a,5,8,8a-hexahydronaphthalen-4a-yl]-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

2-[(1S,4aR,5S,8aS)-5-{[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-1-hydroxy-2-methoxy-6-methyl-4-oxo-1,5,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C([H])=C(OC2=C1[H])[C@]12C(=O)C([H])=C(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]1([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C36H44O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-24,29,33,37-39,42H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23+,24+,29+,33+,35-,36-/m1/s1

InChI Key

LVNKBVBEDBVHKZ-JJKZBXJWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃(C), CD₃OD + CDCl₃ ( 9 : 1 ) (H), 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
Dichrostachys cinerea	JEOL database	Long, C., et al, J. Nat. Prod. 72, 1804 (2009)

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	5.14	ALOGPS
logP	5.19	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.82 m³·mol⁻¹	ChemAxon
Polarizability	65.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Long, C., et al. (2009). Long, C., et al, J. Nat. Prod. 72, 1804 (2009). J. Nat. Prod..

Showing NP-Card for dichrostachine O (NP0034849)

MOL for NP0034849 (dichrostachine O)

3D MOL for NP0034849 (dichrostachine O)

3D SDF for NP0034849 (dichrostachine O)

3D-SDF for NP0034849 (dichrostachine O)

PDB for NP0034849 (dichrostachine O)

3D PDB for NP0034849 (dichrostachine O)

SMILES for NP0034849 (dichrostachine O)

INCHI for NP0034849 (dichrostachine O)

Structure for NP0034849 (dichrostachine O)

3D Structure for NP0034849 (dichrostachine O)