NP-MRD: Showing NP-Card for Citrinadin B (NP0006104)

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Record Information

Version

2.0

Created at

2020-12-09 03:10:14 UTC

Updated at

2021-07-15 16:53:51 UTC

NP-MRD ID

NP0006104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citrinadin B

Provided By

NPAtlas

Description

Citrinadin B belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. Citrinadin B is found in Penicillium citrinum. Citrinadin B was first documented in 2005 (PMID: 16268618). Based on a literature review very few articles have been published on Citrinadin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

 74 79  0  0  0  0            999 V2000
   -2.2490    1.4962   -2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.3560   -1.4823 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7719    0.6934   -0.1442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0263    1.4494    0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0917    0.6181   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.7352    0.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0901   -1.5975   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2061   -0.9056   -1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9237    0.4750   -1.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3053    1.2343   -0.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2444    1.3538    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -1.4502    0.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7498   -0.5103    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2726   -0.2090    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.9555    0.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
   -2.2490    1.4962   -2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0
 33 34  1  0
 34 35  2  0
 13  3  1  0
 35 18  1  0
 19  3  1  0
 35 23  1  0
 10  5  1  0
 29 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 27 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
M  END


  Mrv1652306242118253D          

 74 79  0  0  0  0            999 V2000
   -2.2490    1.4962   -2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.3560   -1.4823 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7719    0.6934   -0.1442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0263    1.4494    0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0917    0.6181   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.7352    0.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0901   -1.5975   -0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2061   -0.9056   -1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9237    0.4750   -1.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3053    1.2343   -0.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2444    1.3538    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -1.4502    0.1811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7498   -0.5103    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2726   -0.2090    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.9555    0.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0044   -2.1639    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.3837    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.2688    0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4922    1.3382    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1523    0.8173    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    1.2451    2.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.8080    1.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.3127    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    0.1364   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    0.4475    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.8892    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    0.2682   -0.5497 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3665    1.5075   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    0.2231    0.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7739    0.2402    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -0.3305   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.3540   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.6662   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -0.4813   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    0.0025   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.0794   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    2.1379   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.1314   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -0.3866   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    2.4390   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    1.6333    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -0.7752    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -2.3414    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -2.2627   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113   -0.8528   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -1.4979   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    0.4928   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.9505   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    2.2636   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    1.1827    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145    2.3885    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8736    0.6598    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -2.3593    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -1.7755   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.5202    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -2.2642   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -3.0825    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -2.2194    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.3775    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.7680    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -2.4216    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.1307    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    1.9072   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    1.1183    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -0.0941   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.0134    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    1.2391    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -0.5161    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189   -0.1140    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529   -1.4234   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056    0.1480   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -0.5255   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -1.0561   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.7327   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 13  3  1  0  0  0  0
 35 18  1  0  0  0  0
 19  3  1  0  0  0  0
 35 23  1  0  0  0  0
 10  5  1  0  0  0  0
 29 27  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  6 42  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 64  1  0  0  0  0
 27 65  1  6  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  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
 32 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])[C@@]3([H])N(C([H])([H])[C@@]1(N([H])C([H])([H])[H])C([H])([H])[C@@]1(C(=O)N([H])C4=C(C([H])=C([H])C([H])=C14)C(=O)[C@@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H39N3O4/c1-16-9-7-10-17-13-28(34)25(4,5)27(14-26(28,29-6)15-31(16)17)19-12-8-11-18(20(19)30-23(27)33)21(32)22-24(2,3)35-22/h8,11-12,16-17,22,29,34H,7,9-10,13-15H2,1-6H3,(H,30,33)/t16-,17+,22-,26+,27-,28-/m1/s1

> <INCHI_KEY>
FMXABKNHBZJYPO-AMZVHIOHSA-N

> <FORMULA>
C28H39N3O4

> <MOLECULAR_WEIGHT>
481.637

> <EXACT_MASS>
481.294056748

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.202542947797596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,9aS,10aR)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-1',2',3,3a,4,6,7,8,9,9a,10,10a-dodecahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-2'-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.0559463193333327

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.619972718443165

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.056939878743743

> <JCHEM_PKA_STRONGEST_BASIC>
9.363546701675928

> <JCHEM_POLAR_SURFACE_AREA>
94.19999999999999

> <JCHEM_REFRACTIVITY>
135.00819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,9aS,10aR)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydro-1'H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
   -2.2490    1.4962   -2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.3560   -1.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.6934   -0.1442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0263    1.4494    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    0.6181   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.7352    0.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0901   -1.5975   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061   -0.9056   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.4750   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.2343   -0.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2444    1.3538    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -1.4502    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -0.5103    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2726   -0.2090    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.9555    0.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0044   -2.1639    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.3837    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.2688    0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4922    1.3382    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    0.8173    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    1.2451    2.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.8080    1.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    0.3127    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    0.1364   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    0.4475    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.8892    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    0.2682   -0.5497 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3665    1.5075   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    0.2231    0.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7739    0.2402    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -0.3305   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.3540   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.6662   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -0.4813   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    0.0025   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.0794   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    2.1379   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.1314   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -0.3866   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    2.4390   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    1.6333    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -0.7752    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -2.3414    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -2.2627   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113   -0.8528   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -1.4979   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    0.4928   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.9505   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    2.2636   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2145    2.3885    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8736    0.6598    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -2.3593    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -1.7755   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5660   -2.2642   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -3.0825    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -2.2194    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.3775    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.7680    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -2.4216    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.1307    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    1.9072   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    1.1183    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -0.0941   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.0134    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    1.2391    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -0.5161    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189   -0.1140    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529   -1.4234   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056    0.1480   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -0.5255   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -1.0561   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.7327   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  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  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  1
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
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 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 24 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 13  3  1  0
 35 18  1  0
 19  3  1  0
 35 23  1  0
 10  5  1  0
 29 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  1
  7 43  1  0
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  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
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 11 51  1  0
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 30 67  1  0
 30 68  1  0
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 31 70  1  0
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 32 72  1  0
 33 73  1  0
 34 74  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      -2.249   1.496  -2.307  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.077   0.356  -1.482  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.772   0.693  -0.144  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.026   1.449   0.326  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.092   0.618  -0.067  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.089  -0.735   0.301  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.090  -1.597  -0.390  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.206  -0.906  -1.080  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.924   0.475  -1.563  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.305   1.234  -0.416  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.244   1.354   0.760  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.751  -1.450   0.181  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.750  -0.510   0.799  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.273  -0.209   2.055  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.360  -0.956   0.919  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.004  -2.164   0.084  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.007  -1.384   2.352  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.467   0.269   0.598  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.492   1.338   0.120  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.152   0.817   1.783  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.696   1.245   2.860  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.576   0.808   1.539  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.800   0.313   0.248  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.016   0.136  -0.439  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.283   0.448   0.167  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.325   0.889   1.349  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.560   0.268  -0.550  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.367   1.508  -0.372  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.771   0.223   0.218  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.774   0.240   1.728  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.023  -0.331  -0.439  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.991  -0.354  -1.730  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.785  -0.666  -2.334  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.636  -0.481  -1.635  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.578   0.003  -0.346  0.00  0.00           C+0
HETATM   36  H   UNK     0      -3.155   2.079  -2.153  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.323   2.138  -2.321  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.316   1.131  -3.378  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.599  -0.387  -1.954  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.119   2.439  -0.170  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.058   1.633   1.392  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.326  -0.775   1.405  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.557  -2.341   0.321  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.593  -2.263  -1.159  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.111  -0.853  -0.417  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.564  -1.498  -1.972  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.200   0.493  -2.404  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.881   0.951  -1.845  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.106   2.264  -0.780  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.284   1.183   0.478  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.215   2.389   1.213  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.874   0.660   1.551  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.779  -2.359   0.834  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.537  -1.776  -0.831  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.871   0.520   2.531  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.566  -2.264  -0.846  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.294  -3.083   0.682  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.087  -2.219   0.008  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.100  -1.377   2.463  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.436  -0.768   3.124  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.414  -2.422   2.507  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.647   2.131   0.908  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.071   1.907  -0.742  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.312   1.118   2.210  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.573  -0.094  -1.573  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.796  -0.013   2.108  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.497   1.239   2.142  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.042  -0.516   2.075  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.919  -0.114   0.180  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.953  -1.423  -0.595  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.206   0.148  -1.421  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.865  -0.526  -2.343  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.751  -1.056  -3.360  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.709  -0.733  -2.135  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39                                                  
CONECT    3    2    4   13   19                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    7   12   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11    5   49                                             
CONECT   11   10   50   51   52                                             
CONECT   12    6   13   53   54                                             
CONECT   13   12   14   15    3                                             
CONECT   14   13   55                                                       
CONECT   15   13   16   17   18                                             
CONECT   16   15   56   57   58                                             
CONECT   17   15   59   60   61                                             
CONECT   18   15   19   20   35                                             
CONECT   19   18    3   62   63                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   64                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   65                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   27                                             
CONECT   30   29   66   67   68                                             
CONECT   31   29   69   70   71                                             
CONECT   32   24   33   72                                                  
CONECT   33   32   34   73                                                  
CONECT   34   33   35   74                                                  
CONECT   35   34   18   23                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   22                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END

RDKit          3D

74 79  0  0  0  0  0  0  0  0999 V2000
   -2.2490    1.4962   -2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.3560   -1.4823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.6934   -0.1442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0263    1.4494    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    0.6181   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.7352    0.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0901   -1.5975   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061   -0.9056   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.4750   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    1.2343   -0.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2444    1.3538    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -1.4502    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -0.5103    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2726   -0.2090    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.9555    0.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0044   -2.1639    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.3837    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.2688    0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4922    1.3382    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    0.8173    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5765    0.8080    1.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0155    0.1364   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    0.4475    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.8892    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    0.2682   -0.5497 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3665    1.5075   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    0.2231    0.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7739    0.2402    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0228   -0.3305   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.3540   -1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.6662   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -0.4813   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    0.0025   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.0794   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    2.1379   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.1314   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -0.3866   -1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    2.4390   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    1.6333    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -0.7752    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -2.3414    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -2.2627   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113   -0.8528   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637   -1.4979   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004    0.4928   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    0.9505   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    2.2636   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    1.1827    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145    2.3885    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8736    0.6598    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -2.3593    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -1.7755   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.5202    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -2.2642   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -3.0825    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -2.2194    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.3775    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362   -0.7680    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -2.4216    2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.1307    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    1.9072   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    1.1183    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -0.0941   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.0134    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    1.2391    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -0.5161    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189   -0.1140    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9529   -1.4234   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056    0.1480   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -0.5255   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -1.0561   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -0.7327   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  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  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  1
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 24 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 13  3  1  0
 35 18  1  0
 19  3  1  0
 35 23  1  0
 10  5  1  0
 29 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  0
 27 65  1  6
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Citrinadin a	MeSH

Chemical Formula

C₂₈H₃₉N₃O₄

Average Mass

481.6370 Da

Monoisotopic Mass

481.29406 Da

IUPAC Name

(2S,3aS,6R,9aS,10aR)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-1',2',3,3a,4,6,7,8,9,9a,10,10a-dodecahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-2'-one

Traditional Name

(2S,3aS,6R,9aS,10aR)-7'-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydro-1'H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-2'-one

CAS Registry Number

Not Available

SMILES

CN[C@]12C[C@@]3(C(=O)NC4=C(C=CC=C34)C(=O)[C@H]3OC3(C)C)C(C)(C)[C@]1(O)C[C@@H]1CCC[C@@H](C)N1C2

InChI Identifier

InChI=1S/C28H39N3O4/c1-16-9-7-10-17-13-28(34)25(4,5)27(14-26(28,29-6)15-31(16)17)19-12-8-11-18(20(19)30-23(27)33)21(32)22-24(2,3)35-22/h8,11-12,16-17,22,29,34H,7,9-10,13-15H2,1-6H3,(H,30,33)/t16-,17+,22-,26+,27-,28-/m1/s1

InChI Key

FMXABKNHBZJYPO-AMZVHIOHSA-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
Penicillium citrinum	NPAtlas	16268618

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Quinolizidine
Quinolizine
Indole or derivatives
Dihydroindole
Aryl ketone
Aryl alkyl ketone
3-aminopiperidine
Aralkylamine
Oxirane carboxylic acid or derivatives
Piperidine
Benzenoid
Vinylogous amide
Cyclic alcohol
Tertiary alcohol
Ketone
Lactam
Tertiary aliphatic amine
Carboxamide group
1,2-aminoalcohol
Secondary carboxylic acid amide
Tertiary amine
Dialkyl ether
Oxirane
Azacycle
Organoheterocyclic compound
Oxacycle
Secondary amine
Ether
Secondary aliphatic amine
Amine
Organopnictogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
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	2.6	ALOGPS
logP	3.06	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.01 m³·mol⁻¹	ChemAxon
Polarizability	54.2 Å³	ChemAxon
Number of Rings	6	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

NPA017832

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9816279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11641538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mugishima T, Tsuda M, Kasai Y, Ishiyama H, Fukushi E, Kawabata J, Watanabe M, Akao K, Kobayashi J: Absolute stereochemistry of citrinadins a and B from marine-derived fungus. J Org Chem. 2005 Nov 11;70(23):9430-5. doi: 10.1021/jo051499o. [PubMed:16268618 ]

Showing NP-Card for Citrinadin B (NP0006104)

MOL for NP0006104 (Citrinadin B)

3D MOL for NP0006104 (Citrinadin B)

3D SDF for NP0006104 (Citrinadin B)

3D-SDF for NP0006104 (Citrinadin B)

PDB for NP0006104 (Citrinadin B)

3D PDB for NP0006104 (Citrinadin B)

SMILES for NP0006104 (Citrinadin B)

INCHI for NP0006104 (Citrinadin B)

Structure for NP0006104 (Citrinadin B)

3D Structure for NP0006104 (Citrinadin B)