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Showing NP-Card for Largamide C (NP0006525)

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Record Information
Version2.0
Created at2020-12-09 03:31:03 UTC
Updated at2021-07-15 16:55:03 UTC
NP-MRD IDNP0006525
Secondary Accession NumbersNone
Natural Product Identification
Common NameLargamide C
Provided ByNPAtlasNPAtlas Logo
Description Largamide C is found in Lyngbya confervoides and Oscillatoria sp.. Based on a literature review very few articles have been published on 3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-5,8,11,14-tetrahydroxy-15-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbut-2-en-1-ylidene)amino]-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-3-[4-(4-hydroxyphenyl)butyl]-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]propanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006525 (Largamide C)


  Mrv1652307012119053D          

130132  0  0  0  0            999 V2000
   -4.6228   -7.3685   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -6.0714   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -4.9110   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -4.9907    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -4.0683    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -3.6910    1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -3.4967   -0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558   -4.4532   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -3.3796   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -2.5808    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -3.2569    2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -1.1254    1.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3579   -0.4666    0.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.1564   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -2.4251   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.7052   -1.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6211   -1.9624   -0.7380 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9810   -2.0899    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.5082    1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270   -2.8209    2.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -2.7289    3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -3.0672    4.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8787   -2.3081    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3782   -1.9961    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    0.3676   -0.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    0.8358   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.3529   -2.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    1.9882   -0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6332    1.4709   -0.1387 N   0  0  2  0  0  0  0  0  0  0  0  0
    8.7911    0.9724    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    0.2881    1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    0.7509    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0533    1.1300   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0006525 (Largamide C)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   -4.6228   -7.3685   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -6.0714   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -4.9110   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -4.9907    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006525 (Largamide C)


  Mrv1652307012119053D          

130132  0  0  0  0            999 V2000
   -4.6228   -7.3685   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -6.0714   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -4.9110   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -4.9907    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -4.0683    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -3.6910    1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -3.4967   -0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558   -4.4532   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -3.3796   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -2.5808    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -3.2569    2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -1.1254    1.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3579   -0.4666    0.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.1564   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   -2.4251   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.7052   -1.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0658   -2.7289    3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -3.0672    4.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3782   -1.9961    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    0.3676   -0.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3729    1.9882   -0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6332    1.4709   -0.1387 N   0  0  2  0  0  0  0  0  0  0  0  0
    8.7911    0.9724    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902    0.2881    1.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    0.7509    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0533    1.1300   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    2.0046   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4455    0.4457   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    3.1996   -1.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7834    3.5284   -1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    4.4087   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -0.3391    1.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9348    0.0790    2.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.8081    0.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    1.4949    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    2.7274    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.7302   -0.3758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0781    1.8408   -0.9951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7095    2.7089   -0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3826    3.9244   -0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0427    4.6214    0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6762    5.8521    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480    7.0417    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642    8.2319   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8697    8.2632   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458    9.4876   -0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5430    7.0516   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9534    5.8407   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    0.0530    0.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707   -0.7523    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -0.2541    1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5474   -2.0313    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0583   -1.7678   -0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7903   -2.9995   -0.5061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8326   -3.9040    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105   -3.7906    1.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028   -4.8588    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367   -2.4020   -1.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -3.6808   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0957   -3.8258   -2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -7.3292    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -7.5379   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -8.1924   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -6.1065   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -5.7805    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460   -2.5496   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -5.5278   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -4.1975   -2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -4.3800   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -4.0519   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -1.0232    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    0.5472    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -0.7699   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -1.8067   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -2.8133   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -2.5854    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -3.1553    3.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -2.3890    5.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302   -2.2203    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223   -1.6570    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.7965    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    2.2127    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2303    1.5438    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5969    0.0031    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351    3.0439   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361    1.9663   -2.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7971    1.7241   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857    0.7076    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.6387   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1336    0.8539   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    3.0782   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    3.6144   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    4.5528   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    2.7457   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029    5.2130   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781    4.2316   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    4.9154   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6460    0.9139    2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -0.8014    3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.3501    3.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    0.0158   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    2.3469   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    1.3009   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H63N7O13/c1-8-33-42(61)50-34(21-22-38(58)59)43(62)51-35(12-10-9-11-29-13-17-31(55)18-14-29)47(66)67-28(7)40(46(65)48-27(6)41(60)49-33)54-44(63)36(24-30-15-19-32(56)20-16-30)52-45(64)39(26(4)5)53-37(57)23-25(2)3/h8,13-20,23,26-28,34-36,39-40,55-56H,9-12,21-22,24H2,1-7H3,(H,48,65)(H,49,60)(H,50,61)(H,51,62)(H,52,64)(H,53,57)(H,54,63)(H,58,59)/b33-8-/t27-,28+,34+,35-,36-,39-,40-/m0/s1

> <INCHI_KEY>
ROTNPXNPAMNTOL-VCEFGQNISA-N

> <FORMULA>
C47H63N7O13

> <MOLECULAR_WEIGHT>
934.057

> <EXACT_MASS>
933.448385117

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
100.57049468626629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-(3-methylbut-2-enamido)butanamido]propanamido]-3-[4-(4-hydroxyphenyl)butyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.357474373333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.408580891165776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.945586844167164

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440784645531154

> <JCHEM_POLAR_SURFACE_AREA>
307.76

> <JCHEM_REFRACTIVITY>
243.6803000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-(3-methylbut-2-enamido)butanamido]propanamido]-3-[4-(4-hydroxyphenyl)butyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006525 (Largamide C)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   -4.6228   -7.3685   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618   -6.0714   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4697   -4.9110   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -4.9907    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -4.0683    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -3.6910    1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -3.4967   -0.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558   -4.4532   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -3.3796   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -2.5808    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006525 (Largamide C)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.623  -7.369  -0.788  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.962  -6.071  -1.447  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.470  -4.911  -0.979  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.625  -4.991   0.155  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.597  -4.068   0.429  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.469  -3.691   1.629  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.636  -3.497  -0.557  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.556  -4.453  -1.743  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.297  -3.380  -0.006  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.201  -2.581   0.984  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.607  -3.257   2.062  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.401  -1.125   1.158  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.358  -0.467   0.302  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.451  -1.156  -0.270  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.404  -2.425  -0.037  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.599  -0.705  -1.031  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.621  -1.962  -0.738  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.981  -2.090   0.679  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.237  -2.508   1.720  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.727  -2.821   2.963  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.066  -2.729   3.253  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.541  -3.067   4.540  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.879  -2.308   2.234  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.378  -1.996   1.008  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.422   0.368  -0.524  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.598   0.836  -1.168  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.020   0.353  -2.207  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.373   1.988  -0.478  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.633   1.471  -0.139  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.791   0.972   0.227  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.590   0.288   1.549  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.157   0.751   0.052  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.053   1.130  -0.789  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.001   2.005  -1.956  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.445   0.446  -0.523  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.304   3.200  -1.396  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.783   3.528  -1.506  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.882   4.409  -0.709  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.845  -0.339   1.349  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.935   0.079   2.822  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.906   0.808   0.580  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.063   1.495   0.261  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.147   2.727   0.495  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.223   0.730  -0.376  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.078   1.841  -0.995  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.710   2.709  -0.002  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.383   3.924  -0.693  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.043   4.621   0.453  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.676   5.852   0.075  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.948   7.042   0.293  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.564   8.232  -0.011  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.870   8.263  -0.517  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.446   9.488  -0.819  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.543   7.052  -0.713  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.953   5.841  -0.412  0.00  0.00           C+0
HETATM   56  N   UNK     0      -3.980   0.053   0.654  0.00  0.00           N+0
HETATM   57  C   UNK     0      -5.071  -0.752   0.740  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.022  -0.254   1.536  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.547  -2.031   0.212  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.058  -1.768  -0.088  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.790  -2.999  -0.506  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.833  -3.904   0.640  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.810  -3.791   1.464  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.903  -4.859   0.903  0.00  0.00           O+0
HETATM   65  N   UNK     0      -4.937  -2.402  -1.054  0.00  0.00           N+0
HETATM   66  C   UNK     0      -4.837  -3.681  -1.625  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.096  -3.826  -2.888  0.00  0.00           O+0
HETATM   68  H   UNK     0      -4.928  -7.329   0.289  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.515  -7.538  -0.871  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.176  -8.192  -1.247  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.632  -6.106  -2.294  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.782  -5.781   0.816  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.046  -2.550  -0.931  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.659  -5.528  -1.394  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.183  -4.197  -2.588  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.498  -4.380  -2.125  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.438  -4.052  -0.449  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.985  -1.023   2.179  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.270   0.547   0.140  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.557  -0.770  -2.098  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.460  -1.807  -1.390  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.003  -2.813  -1.053  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.151  -2.585   1.662  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.052  -3.155   3.770  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.601  -2.389   5.275  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.930  -2.220   2.409  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.022  -1.657   0.161  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.075   0.797   0.386  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.691   2.213   0.385  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.230   1.544   1.203  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.597   0.003   0.871  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.235   3.044  -1.619  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.036   1.966  -2.448  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.797   1.724  -2.723  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.686   0.708   0.550  0.00  0.00           H+0
HETATM   96  H   UNK     0      12.262  -0.639  -0.649  0.00  0.00           H+0
HETATM   97  H   UNK     0      13.134   0.854  -1.220  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.630   3.078  -2.402  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.394   3.614  -0.478  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.640   4.553  -1.942  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.259   2.746  -2.050  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.103   5.213  -1.472  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.778   4.232  -0.121  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.083   4.915  -0.072  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.755  -0.972   1.083  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.646   0.914   2.878  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.383  -0.801   3.384  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.055   0.350   3.177  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.883   0.016  -1.113  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.434   2.347  -1.763  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.890   1.301  -1.567  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.601   2.160   0.508  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.072   3.083   0.772  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.050   3.552  -1.463  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.584   4.532  -1.150  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.804   3.879   0.849  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.252   4.718   1.242  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.935   6.945   0.690  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.028   9.133   0.138  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.948   9.953  -0.067  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.564   7.069  -1.106  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.494   4.931  -0.567  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.543   0.275   1.645  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.514  -2.831   0.960  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.444  -1.502   0.947  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.150  -0.896  -0.723  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.822  -2.630  -0.801  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.384  -3.431  -1.418  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.075  -5.810   0.610  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.529  -1.591  -1.600  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71                                                  
CONECT    3    2    4   66                                                  
CONECT    4    3    5   72                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   73                                             
CONECT    8    7   74   75   76                                             
CONECT    9    7   10   77                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   39   78                                             
CONECT   13   12   14   79                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25   80                                             
CONECT   17   16   18   81   82                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   83                                                  
CONECT   20   19   21   84                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   85                                                       
CONECT   23   21   24   86                                                  
CONECT   24   23   18   87                                                  
CONECT   25   16   26   88                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   89                                             
CONECT   29   28   30   90                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   91                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   92   93   94                                             
CONECT   35   33   95   96   97                                             
CONECT   36   28   37   38   98                                             
CONECT   37   36   99  100  101                                             
CONECT   38   36  102  103  104                                             
CONECT   39   12   40   41  105                                             
CONECT   40   39  106  107  108                                             
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   56  109                                             
CONECT   45   44   46  110  111                                             
CONECT   46   45   47  112  113                                             
CONECT   47   46   48  114  115                                             
CONECT   48   47   49  116  117                                             
CONECT   49   48   50   55                                                  
CONECT   50   49   51  118                                                  
CONECT   51   50   52  119                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52  120                                                       
CONECT   54   52   55  121                                                  
CONECT   55   54   49  122                                                  
CONECT   56   44   57  123                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   65  124                                             
CONECT   60   59   61  125  126                                             
CONECT   61   60   62  127  128                                             
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62  129                                                       
CONECT   65   59   66  130                                                  
CONECT   66   65   67    3                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    4                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   32                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   40                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   59                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
CONECT  127   61                                                            
CONECT  128   61                                                            
CONECT  129   64                                                            
CONECT  130   65                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0006525 (Largamide C)

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SMILES for NP0006525 (Largamide C)
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H]
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INCHI for NP0006525 (Largamide C)
InChI=1S/C47H63N7O13/c1-8-33-42(61)50-34(21-22-38(58)59)43(62)51-35(12-10-9-11-29-13-17-31(55)18-14-29)47(66)67-28(7)40(46(65)48-27(6)41(60)49-33)54-44(63)36(24-30-15-19-32(56)20-16-30)52-45(64)39(26(4)5)53-37(57)23-25(2)3/h8,13-20,23,26-28,34-36,39-40,55-56H,9-12,21-22,24H2,1-7H3,(H,48,65)(H,49,60)(H,50,61)(H,51,62)(H,52,64)(H,53,57)(H,54,63)(H,58,59)/b33-8-/t27-,28+,34+,35-,36-,39-,40-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-[(3S,6R,9Z,12S,15S,16R)-9-Ethylidene-5,8,11,14-tetrahydroxy-15-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbut-2-en-1-ylidene)amino]-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-3-[4-(4-hydroxyphenyl)butyl]-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]propanoateGenerator
Chemical FormulaC47H63N7O13
Average Mass934.0570 Da
Monoisotopic Mass933.44839 Da
IUPAC Name3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-(3-methylbut-2-enamido)butanamido]propanamido]-3-[4-(4-hydroxyphenyl)butyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid
Traditional Name3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-(3-methylbut-2-enamido)butanamido]propanamido]-3-[4-(4-hydroxyphenyl)butyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
C\C=C1/NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)C=C(C)C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCCC2=CC=C(O)C=C2)NC(=O)[C@@H](CCC(O)=O)NC1=O
InChI Identifier
InChI=1S/C47H63N7O13/c1-8-33-42(61)50-34(21-22-38(58)59)43(62)51-35(12-10-9-11-29-13-17-31(55)18-14-29)47(66)67-28(7)40(46(65)48-27(6)41(60)49-33)54-44(63)36(24-30-15-19-32(56)20-16-30)52-45(64)39(26(4)5)53-37(57)23-25(2)3/h8,13-20,23,26-28,34-36,39-40,55-56H,9-12,21-22,24H2,1-7H3,(H,48,65)(H,49,60)(H,50,61)(H,51,62)(H,52,64)(H,53,57)(H,54,63)(H,58,59)/b33-8-/t27-,28+,34+,35-,36-,39-,40-/m0/s1
InChI KeyROTNPXNPAMNTOL-VCEFGQNISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lyngbya confervoides-
Oscillatoria sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.26ALOGPS
logP2.36ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area307.76 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity243.68 m³·mol⁻¹ChemAxon
Polarizability100.57 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA018459  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17242217  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16083540  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References