NP-MRD: Showing NP-Card for SB203105 (NP0023580)

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Record Information

Version

2.0

Created at

2021-01-06 08:38:34 UTC

Updated at

2021-07-15 17:42:08 UTC

NP-MRD ID

NP0023580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SB203105

Provided By

NPAtlas

Description

Sb203105 belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. SB203105 is found in Aspergillus and Aspergillus sp. IMI 337664. SB203105 was first documented in 1997 (PMID: 9402989). Based on a literature review very few articles have been published on sb203105.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120433D          

 71 77  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  1
 31 67  1  0
 31 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END


  Mrv1652306242120433D          

 71 77  0  0  0  0            999 V2000
   -6.7041    0.1989    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844   -0.6405    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7903   -0.9204   -1.2177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5608   -0.3607   -1.9239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0566    0.5951   -1.0177 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7025    1.0029   -1.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9949    1.1068    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6267    1.6216    0.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2400    0.4666    0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7305    0.7930    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.1351    2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.6496    1.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    0.3866    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.2472    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.0780   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.0455   -2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.1851   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.1631   -2.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.3536   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -0.0739   -1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103   -0.5584   -1.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6308   -0.3594   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -2.0505   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135    0.0870   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251    0.4633    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.3003    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -0.7637    0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1485   -1.4854    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -1.7798   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.2239    0.9005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1083   -1.0128    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2570   -0.0074    0.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1270    1.1399    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.4119    2.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    1.8986    0.9979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    3.2020    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -0.1986    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    1.2538    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -0.0004    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   -1.6034    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7047   -0.3900   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669   -2.0327   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -1.1378   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    0.1651   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.4003   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    2.0673   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    2.5149    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    1.9364   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.7211    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -0.0856   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    0.0400   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155   -1.2443   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613    0.5920   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904   -0.3190   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -2.1688   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490   -2.5514   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -2.5335   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838    0.3136    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    0.9189    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -2.5931    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -1.0840    2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.3824    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.6090   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -2.7795    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -1.8992   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -0.0615    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -1.4790   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -1.8127    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.2616    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    3.9738    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    3.5120    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32  2  1  0  0  0  0
 32  5  1  0  0  0  0
 30  7  1  0  0  0  0
  7 35  1  1  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 26 14  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
  2 40  1  1  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 12 49  1  0  0  0  0
 16 50  1  0  0  0  0
 18 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  1  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(N([H])C(=O)[C@@]22C([H])([H])[C@@]34N(C(=O)[C@@]5(N(C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[H])C3([H])[H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C2OC([H])=C([H])C(OC2=C1[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O5/c1-15-7-9-31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)19-16(32)11-17-21(20(19)29-22(27)33)35-10-8-24(2,3)36-17/h8,10-11,15,18,32H,7,9,12-14H2,1-6H3,(H,29,33)/t15-,18-,26+,27+,28+/m0/s1

> <INCHI_KEY>
RLPOLRXLEOHOIK-QPSLRDMESA-N

> <FORMULA>
C28H35N3O5

> <MOLECULAR_WEIGHT>
493.604

> <EXACT_MASS>
493.257671239

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07293827916375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,3'S,7'S,8R,12'S)-7-hydroxy-4,4,4',4',12',14'-hexamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,13'-dione

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.175832458147514

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.663736324083146

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.271976652986066

> <JCHEM_PKA_STRONGEST_BASIC>
8.483715382632806

> <JCHEM_POLAR_SURFACE_AREA>
91.34000000000002

> <JCHEM_REFRACTIVITY>
135.40699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,3'S,7'S,8R,12'S)-7-hydroxy-4,4,4',4',12',14'-hexamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,13'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
   -6.7041    0.1989    0.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5844   -0.6405    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7903   -0.9204   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -0.3607   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.5951   -1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    1.0029   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    1.1068    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6267    1.6216    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.4666    0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7305    0.7930    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.1351    2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.6496    1.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    0.3866    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.2472    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.0780   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.0455   -2.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.1851   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.1631   -2.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.3536   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -0.0739   -1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103   -0.5584   -1.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6308   -0.3594   -2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768   -2.0505   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135    0.0870   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251    0.4633    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.3003    1.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -0.7637    0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1485   -1.4854    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -1.7798   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.2239    0.9005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1083   -1.0128    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570   -0.0074    0.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1270    1.1399    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    1.4119    2.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    1.8986    0.9979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    3.2020    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540   -0.1986    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    1.2538    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -0.0004    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699   -1.6034    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7047   -0.3900   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669   -2.0327   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -1.1378   -2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    0.1651   -2.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957    0.4003   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338    2.0673   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    2.5149    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    1.9364   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    0.7211    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -0.0856   -3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    0.0400   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155   -1.2443   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613    0.5920   -2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5904   -0.3190   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -2.1688   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490   -2.5514   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -2.5335   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838    0.3136    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    0.9189    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -2.5931    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -1.0840    2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364   -1.3824    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.6090   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -2.7795    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -1.8992   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -0.0615    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -1.4790   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -1.8127    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.2616    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    3.9738    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    3.5120    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
  9 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  2  0
 33 35  1  0
 35 36  1  0
 32  2  1  0
 32  5  1  0
 30  7  1  0
  7 35  1  1
 19  9  1  0
 19 13  1  0
 26 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
 12 49  1  0
 16 50  1  0
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 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
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 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  1
 31 67  1  0
 31 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.704   0.199   0.829  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.584  -0.641   0.269  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.790  -0.920  -1.218  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.561  -0.361  -1.924  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.057   0.595  -1.018  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.703   1.003  -1.172  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.995   1.107   0.166  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.627   1.622   0.107  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.240   0.467   0.520  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.731   0.793   1.910  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.003   1.135   2.856  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.136   0.650   1.962  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.558   0.387   0.629  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.870   0.247   0.168  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.075   0.078  -1.187  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.017   0.046  -2.080  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.716   0.185  -1.602  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.626   0.163  -2.461  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.483   0.354  -0.247  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.292  -0.074  -1.806  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.510  -0.558  -1.289  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.631  -0.359  -2.286  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.377  -2.050  -1.074  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.914   0.087  -0.016  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.225   0.463   1.048  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.829   0.300   1.177  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.587  -0.764   0.645  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.149  -1.485   1.938  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.479  -1.780  -0.425  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.941  -0.224   0.901  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.108  -1.013   0.471  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.257  -0.007   0.293  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.127   1.140   1.244  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.946   1.412   2.134  0.00  0.00           O+0
HETATM   35  N   UNK     0      -2.920   1.899   0.998  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.654   3.202   1.476  0.00  0.00           C+0
HETATM   37  H   UNK     0      -7.654  -0.199   0.366  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.656   1.254   0.547  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.795  -0.000   1.903  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.570  -1.603   0.802  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.705  -0.390  -1.554  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.867  -2.033  -1.398  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.874  -1.138  -2.263  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.910   0.165  -2.861  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.196   0.400  -1.916  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.734   2.067  -1.547  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.461   2.515   0.724  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.384   1.936  -0.949  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.758   0.721   2.811  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.165  -0.086  -3.146  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.789   0.040  -3.456  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.715  -1.244  -2.957  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.561   0.592  -2.832  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.590  -0.319  -1.702  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.862  -2.169  -0.077  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.349  -2.551  -0.981  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.704  -2.534  -1.806  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.984   0.314   0.108  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.756   0.919   1.862  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.317  -2.593   1.834  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.686  -1.084   2.805  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.936  -1.382   2.109  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.054  -1.609  -1.342  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.737  -2.780   0.034  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.585  -1.899  -0.710  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.045  -0.062   2.014  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.925  -1.479  -0.493  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.416  -1.813   1.177  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.737   3.262   2.129  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.583   3.974   0.669  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.491   3.512   2.126  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   32   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6   32                                                  
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   30   35                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   27   19                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   49                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   51                                                       
CONECT   19   17    9   13                                                  
CONECT   20   15   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   52   53   54                                             
CONECT   23   21   55   56   57                                             
CONECT   24   21   25   58                                                  
CONECT   25   24   26   59                                                  
CONECT   26   25   14                                                       
CONECT   27    9   28   29   30                                             
CONECT   28   27   60   61   62                                             
CONECT   29   27   63   64   65                                             
CONECT   30   27   31    7   66                                             
CONECT   31   30   32   67   68                                             
CONECT   32   31   33    2    5                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36    7                                                  
CONECT   36   35   69   70   71                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   12                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

RDKit          3D

71 77  0  0  0  0  0  0  0  0999 V2000
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   -5.5844   -0.6405    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7025    1.0029   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    1.1068    0.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6267    1.6216    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.4666    0.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7305    0.7930    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.1351    2.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.6496    1.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    0.3866    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.2472    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.0780   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5699   -1.6034    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7047   -0.3900   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7041   -2.5335   -1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9364   -1.3824    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -1.6090   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5854   -1.8992   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -0.0615    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -1.4790   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -1.8127    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.2616    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    3.9738    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    3.5120    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
  9 27  1  0
 27 28  1  1
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  2  0
 33 35  1  0
 35 36  1  0
 32  2  1  0
 32  5  1  0
 30  7  1  0
  7 35  1  1
 19  9  1  0
 19 13  1  0
 26 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
 12 49  1  0
 16 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  1
 31 67  1  0
 31 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅N₃O₅

Average Mass

493.6040 Da

Monoisotopic Mass

493.25767 Da

IUPAC Name

(1'R,3'S,7'S,8R,12'S)-7-hydroxy-4,4,4',4',12',14'-hexamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,13'-dione

Traditional Name

(1'R,3'S,7'S,8R,12'S)-7-hydroxy-4,4,4',4',12',14'-hexamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,13'-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)NC6=C7OC=CC(C)(C)OC7=CC(O)=C56)C(C)(C)[C@@H]3C[C@]12C(=O)N4C

InChI Identifier

InChI=1S/C28H35N3O5/c1-15-7-9-31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)19-16(32)11-17-21(20(19)29-22(27)33)35-10-8-24(2,3)36-17/h8,10-11,15,18,32H,7,9,12-14H2,1-6H3,(H,29,33)/t15-,18-,26+,27+,28+/m0/s1

InChI Key

RLPOLRXLEOHOIK-QPSLRDMESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aspergillus	NPAtlas	9402989
Aspergillus sp. IMI 337664	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Azaspirodecane
Indole or derivatives
Dihydroindole
Indolizidine
1,4-dioxepine
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Dioxepine
Phenol
Piperidinone
N-methylpiperazine
N-alkylpiperazine
Aralkylamine
1,4-diazinane
Piperidine
Piperazine
N-alkylpyrrolidine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Lactam
Carboxamide group
Ether
Azacycle
Oxacycle
Carboxylic acid derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	3.43	ALOGPS
logP	2.18	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.34 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	135.41 m³·mol⁻¹	ChemAxon
Polarizability	54.07 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006306

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8226954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10051392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Banks RM, Blanchflower SE, Everett JR, Manger BR, Reading C: Novel anthelmintic metabolites from an Aspergillus species; the aspergillimides. J Antibiot (Tokyo). 1997 Oct;50(10):840-6. doi: 10.7164/antibiotics.50.840. [PubMed:9402989 ]

Showing NP-Card for SB203105 (NP0023580)

MOL for NP0023580 (SB203105)

3D MOL for NP0023580 (SB203105)

3D SDF for NP0023580 (SB203105)

3D-SDF for NP0023580 (SB203105)

PDB for NP0023580 (SB203105)

3D PDB for NP0023580 (SB203105)

SMILES for NP0023580 (SB203105)

INCHI for NP0023580 (SB203105)

Structure for NP0023580 (SB203105)

3D Structure for NP0023580 (SB203105)