Showing NP-Card for Dapalide B (NP0351407)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-08-04 15:01:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-08-28 01:00:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351407 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4448 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dapalide B | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351407 (Dapalide B)
Mrv2104 02082308112D
114116 0 0 1 0 999 V2000
-6.6506 1.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4053 1.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0712 1.2725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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111114 1 6 0 0 0
M END
3D SDF for NP0351407 (Dapalide B)
Mrv2104 02082308112D
114116 0 0 1 0 999 V2000
-6.6506 1.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4053 1.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6483 -0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5594 -0.8550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
45 53 2 0 0 0 0
28 54 2 0 0 0 0
22 55 2 0 0 0 0
16 56 2 0 0 0 0
10 57 2 0 0 0 0
9 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
8 60 1 0 0 0 0
7 61 2 0 0 0 0
2 62 1 0 0 0 0
63 62 1 1 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
66 65 1 1 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
70 69 1 0 0 0 0
70 71 1 6 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
70 74 1 0 0 0 0
74 75 1 0 0 0 0
76 75 1 0 0 0 0
76 77 1 6 0 0 0
77 78 1 0 0 0 0
79 78 1 0 0 0 0
79 80 1 6 0 0 0
80 81 1 6 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
79 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
78 87 2 0 0 0 0
76 88 1 1 0 0 0
88 89 1 1 0 0 0
88 90 1 0 0 0 0
75 91 2 0 0 0 0
69 92 2 0 0 0 0
67 93 1 1 0 0 0
66 94 1 6 0 0 0
94 95 1 0 0 0 0
96 95 1 1 0 0 0
96 97 1 6 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 1 0 0 0 0
96101 1 0 0 0 0
101102 1 0 0 0 0
103102 1 0 0 0 0
103 85 1 0 0 0 0
103104 1 1 0 0 0
104105 1 6 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
101108 2 0 0 0 0
94109 2 0 0 0 0
64110 2 0 0 0 0
63111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 6 0 0 0
M END
> <DATABASE_ID>
NP0351407
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCC(=O)N[C@H]([C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C76H133N13O25/c1-19-23-24-25-26-29-49(95)79-58(44(18)113-76-62(98)61(97)60(96)48(33-91)114-76)73(109)87-57(42(16)94)71(107)86-55(40(14)92)69(105)80-50(35(7)8)74(110)89-30-27-28-47(89)65(101)78-46(32-90)64(100)83-53(38(12)21-3)68(104)88-59-43(17)112-75(111)51(36(9)10)81-70(106)56(41(15)93)85-67(103)54(39(13)22-4)84-66(102)52(37(11)20-2)82-63(99)45(31-34(5)6)77-72(59)108/h34-48,50-62,76,90-94,96-98H,19-33H2,1-18H3,(H,77,108)(H,78,101)(H,79,95)(H,80,105)(H,81,106)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,107)(H,87,109)(H,88,104)/t37-,38-,39-,40+,41+,42+,43+,44+,45?,46-,47+,48+,50+,51-,52+,53+,54-,55-,56?,57-,58+,59?,60+,61-,62+,76-/m0/s1
> <INCHI_KEY>
AUXFTDDBTSGKIP-ZXRNFVGQSA-N
> <FORMULA>
C76H133N13O25
> <MOLECULAR_WEIGHT>
1628.966
> <EXACT_MASS>
1627.953556835
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
247
> <JCHEM_AVERAGE_POLARIZABILITY>
170.70848788814902
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1R,2R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R)-1-[(2R)-2-{[(1S)-1-{[(1R,2S)-1-{[(3S,6S,9S,12R,15R,18R,19R)-9,12-bis[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]octanamide
> <JCHEM_LOGP>
-2.2817048696666675
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.441493538152752
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.063965241119599
> <JCHEM_POLAR_SURFACE_AREA>
576.1099999999999
> <JCHEM_REFRACTIVITY>
405.5627999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,2R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R)-1-[(2R)-2-{[(1S)-1-{[(1R,2S)-1-{[(3S,6S,9S,12R,15R,18R,19R)-9,12-bis[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-isopropyl-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]octanamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351407 (Dapalide B)HEADER PROTEIN 08-FEB-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-FEB-23 0 HETATM 1 O UNK 0 -12.414 2.663 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -13.823 3.284 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -15.066 2.375 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -16.475 2.997 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -17.718 2.088 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 -14.900 0.844 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -16.143 -0.065 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.978 -1.596 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -14.641 -2.362 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -13.237 -1.731 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -11.988 -2.632 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.144 -4.164 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -10.895 -5.065 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -13.549 -4.795 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -10.583 -2.001 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -9.334 -2.902 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -7.929 -2.272 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.773 -0.739 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.368 -0.109 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -9.022 0.162 0.000 0.00 0.00 O+0 HETATM 21 N UNK 0 -6.681 -3.173 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 -5.276 -2.542 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.027 -3.443 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.183 -4.975 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.934 -5.876 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.588 -5.606 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 -2.622 -2.812 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.373 -3.714 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.031 -3.083 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.188 -1.551 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.061 -0.649 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.905 0.883 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.154 1.784 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.559 1.153 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.998 3.316 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.247 4.217 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.593 3.947 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.437 5.479 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 0.656 3.046 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.061 3.676 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 3.309 2.775 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 0.500 1.514 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 1.592 -0.920 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 1.280 -3.984 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 2.685 -3.353 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.934 -4.254 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.339 -3.623 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 6.587 -4.525 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.992 -3.894 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.241 -4.795 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 10.646 -4.164 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 10.802 -2.632 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 2.841 -1.821 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -1.529 -5.246 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -5.120 -1.010 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -9.490 -4.434 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -13.081 -0.199 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -14.957 -3.869 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -16.488 -4.035 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -17.119 -2.630 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -17.552 0.557 0.000 0.00 0.00 O+0 HETATM 62 N UNK 0 -13.989 4.816 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 -12.746 5.725 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.912 7.256 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 -11.669 8.165 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 -11.835 9.696 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -13.220 9.022 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -14.288 10.131 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -13.564 11.490 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.898 13.142 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -15.369 13.600 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -15.707 15.102 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -16.501 12.556 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 -12.789 14.210 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 -13.160 15.705 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -12.051 16.774 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 -12.422 18.268 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 -11.313 19.337 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -9.834 18.911 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.725 19.979 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.245 19.553 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -9.096 21.474 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.987 22.543 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 -9.463 17.416 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 -7.983 16.990 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -6.874 18.059 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -11.684 20.832 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -13.531 17.200 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -13.902 18.694 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -14.640 16.131 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -14.608 15.180 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -12.040 11.268 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -13.944 7.663 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -10.197 9.300 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 -9.088 10.369 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 -9.459 11.864 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -7.979 11.438 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.608 9.943 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -6.128 9.517 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -8.717 8.874 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -8.350 12.932 0.000 0.00 0.00 C+0 HETATM 102 N UNK 0 -8.721 14.427 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 -7.612 15.495 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -6.132 15.069 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -5.761 13.575 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -5.023 16.138 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.543 15.712 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -6.870 12.506 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -9.793 7.814 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -14.444 7.412 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 -11.337 5.103 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -10.094 6.012 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 -8.685 5.390 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -11.171 3.572 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 62 CONECT 3 2 4 6 CONECT 4 3 5 CONECT 5 4 CONECT 6 3 7 CONECT 7 6 8 61 CONECT 8 7 9 60 CONECT 9 8 10 58 CONECT 10 9 11 57 CONECT 11 10 12 15 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 11 16 CONECT 16 15 17 56 CONECT 17 16 18 21 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 17 22 CONECT 22 21 23 55 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 54 CONECT 29 28 30 44 CONECT 30 29 31 43 CONECT 31 30 32 CONECT 32 31 33 42 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 40 42 CONECT 40 39 41 CONECT 41 40 CONECT 42 39 32 CONECT 43 30 CONECT 44 29 45 CONECT 45 44 46 53 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 CONECT 53 45 CONECT 54 28 CONECT 55 22 CONECT 56 16 CONECT 57 10 CONECT 58 9 59 CONECT 59 58 60 CONECT 60 59 8 CONECT 61 7 CONECT 62 2 63 CONECT 63 62 64 111 CONECT 64 63 65 110 CONECT 65 64 66 CONECT 66 65 67 94 CONECT 67 66 68 93 CONECT 68 67 69 CONECT 69 68 70 92 CONECT 70 69 71 74 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 70 75 CONECT 75 74 76 91 CONECT 76 75 77 88 CONECT 77 76 78 CONECT 78 77 79 87 CONECT 79 78 80 84 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 CONECT 84 79 85 CONECT 85 84 86 103 CONECT 86 85 CONECT 87 78 CONECT 88 76 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 75 CONECT 92 69 CONECT 93 67 CONECT 94 66 95 109 CONECT 95 94 96 CONECT 96 95 97 101 CONECT 97 96 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 96 102 108 CONECT 102 101 103 CONECT 103 102 85 104 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 CONECT 107 106 CONECT 108 101 CONECT 109 94 CONECT 110 64 CONECT 111 63 112 114 CONECT 112 111 113 CONECT 113 112 CONECT 114 111 MASTER 0 0 0 0 0 0 0 0 114 0 232 0 END SMILES for NP0351407 (Dapalide B)CCCCCCCC(=O)N[C@H]([C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C INCHI for NP0351407 (Dapalide B)InChI=1S/C76H133N13O25/c1-19-23-24-25-26-29-49(95)79-58(44(18)113-76-62(98)61(97)60(96)48(33-91)114-76)73(109)87-57(42(16)94)71(107)86-55(40(14)92)69(105)80-50(35(7)8)74(110)89-30-27-28-47(89)65(101)78-46(32-90)64(100)83-53(38(12)21-3)68(104)88-59-43(17)112-75(111)51(36(9)10)81-70(106)56(41(15)93)85-67(103)54(39(13)22-4)84-66(102)52(37(11)20-2)82-63(99)45(31-34(5)6)77-72(59)108/h34-48,50-62,76,90-94,96-98H,19-33H2,1-18H3,(H,77,108)(H,78,101)(H,79,95)(H,80,105)(H,81,106)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,107)(H,87,109)(H,88,104)/t37-,38-,39-,40+,41+,42+,43+,44+,45?,46-,47+,48+,50+,51-,52+,53+,54-,55-,56?,57-,58+,59?,60+,61-,62+,76-/m0/s1 3D Structure for NP0351407 (Dapalide B) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H133N13O25 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1628.9660 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1627.95356 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1R,2R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R)-1-[(2R)-2-{[(1S)-1-{[(1R,2S)-1-{[(3S,6S,9S,12R,15R,18R,19R)-9,12-bis[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]octanamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1R,2R)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2R)-1-[(2R)-2-{[(1S)-1-{[(1R,2S)-1-{[(3S,6S,9S,12R,15R,18R,19R)-9,12-bis[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-3-isopropyl-19-methyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl]octanamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC(=O)N[C@H]([C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC1=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H133N13O25/c1-19-23-24-25-26-29-49(95)79-58(44(18)113-76-62(98)61(97)60(96)48(33-91)114-76)73(109)87-57(42(16)94)71(107)86-55(40(14)92)69(105)80-50(35(7)8)74(110)89-30-27-28-47(89)65(101)78-46(32-90)64(100)83-53(38(12)21-3)68(104)88-59-43(17)112-75(111)51(36(9)10)81-70(106)56(41(15)93)85-67(103)54(39(13)22-4)84-66(102)52(37(11)20-2)82-63(99)45(31-34(5)6)77-72(59)108/h34-48,50-62,76,90-94,96-98H,19-33H2,1-18H3,(H,77,108)(H,78,101)(H,79,95)(H,80,105)(H,81,106)(H,82,99)(H,83,100)(H,84,102)(H,85,103)(H,86,107)(H,87,109)(H,88,104)/t37-,38-,39-,40+,41+,42+,43+,44+,45?,46-,47+,48+,50+,51-,52+,53+,54-,55-,56?,57-,58+,59?,60+,61-,62+,76-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AUXFTDDBTSGKIP-ZXRNFVGQSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
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