Showing NP-Card for (+)-19-epi-sclerotiamide (NP0331613)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-05-05 12:00:34 UTC | |||||||||||||||
Updated at | 2024-05-11 04:52:24 UTC | |||||||||||||||
NP-MRD ID | NP0331613 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | (+)-19-epi-sclerotiamide | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331613 ((+)-19-epi-sclerotiamide)Mrv1652305052314002D 36 42 0 0 1 0 999 V2000 0.7063 1.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.8317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 0.0761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4147 -0.2250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0217 0.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -0.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2386 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -0.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1446 -0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -0.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 -1.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -1.0374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3831 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -1.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -0.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3576 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0999 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -2.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 1 0 0 0 4 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 10 1 0 0 0 0 10 14 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 8 17 1 1 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 27 34 1 0 0 0 0 21 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 2 0 0 0 0 M END 3D SDF for NP0331613 ((+)-19-epi-sclerotiamide)Mrv1652305052314002D 36 42 0 0 1 0 999 V2000 0.7063 1.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 0.8317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 0.0761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4147 -0.2250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0217 0.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 0.5846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -0.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2386 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -0.1350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1446 -0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 -1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -0.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 -1.5341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -1.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -2.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -1.0374 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3831 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 -1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 -1.9956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -0.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3576 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0999 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 -1.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -2.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 1 0 0 0 4 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 10 1 0 0 0 0 10 14 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 2 0 0 0 0 8 17 1 1 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 22 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 27 34 1 0 0 0 0 21 35 1 0 0 0 0 26 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > <DATABASE_ID> NP0331613 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]1(O)[C@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@]3([H])C(C)(C)[C@@]11C(=O)NC2=C1C=CC1=C2C=CC(C)(C)O1 > <INCHI_IDENTIFIER> InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18+,24+,25+,26-/m0/s1 > <INCHI_KEY> CFJMAERFDLWMJL-NKSHKIKBSA-N > <FORMULA> C26H29N3O5 > <MOLECULAR_WEIGHT> 463.534 > <EXACT_MASS> 463.210721046 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 63 > <JCHEM_AVERAGE_POLARIZABILITY> 49.22261352135974 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1'R,3S,3'S,6'R,7'S)-6'-hydroxy-4',4',7,7-tetramethyl-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione > <JCHEM_LOGP> 1.1234225720000002 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.43843262168793 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.246349319213227 > <JCHEM_PKA_STRONGEST_BASIC> -3.3742938576905996 > <JCHEM_POLAR_SURFACE_AREA> 107.97 > <JCHEM_REFRACTIVITY> 124.6275 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (1'R,3S,3'S,6'R,7'S)-6'-hydroxy-4',4',7,7-tetramethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331613 ((+)-19-epi-sclerotiamide)HEADER PROTEIN 05-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-MAY-23 0 HETATM 1 O UNK 0 1.426 2.562 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 2.318 1.307 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 3.997 1.483 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 4.861 0.018 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.382 -0.486 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 7.505 0.568 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 6.050 1.018 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 4.103 -1.515 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.290 -1.673 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.606 -0.209 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.361 -1.214 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.725 -2.773 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.333 -2.766 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 2.923 -1.070 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 3.417 0.319 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 1.888 0.498 0.000 0.00 0.00 O+0 HETATM 17 H UNK 0 3.622 -2.978 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 5.317 -2.583 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.130 -3.564 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.099 -3.910 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.781 -2.010 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.153 -1.311 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.553 0.176 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.041 0.573 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.241 -2.401 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 8.541 -3.773 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 10.729 -2.004 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.129 -0.517 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 12.617 -0.119 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 13.705 -1.209 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 14.589 0.052 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 15.100 -1.861 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.305 -2.696 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.817 -3.094 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.020 -3.531 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.931 -4.619 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 10 CONECT 3 2 4 CONECT 4 3 5 8 15 CONECT 5 4 6 7 21 CONECT 6 5 CONECT 7 5 CONECT 8 4 9 17 18 CONECT 9 8 10 CONECT 10 9 11 2 14 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 10 13 15 CONECT 15 14 4 16 CONECT 16 15 CONECT 17 8 CONECT 18 8 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 5 22 35 CONECT 22 21 23 25 CONECT 23 22 24 CONECT 24 23 28 CONECT 25 22 26 27 CONECT 26 25 35 CONECT 27 25 28 34 CONECT 28 27 24 29 CONECT 29 28 30 CONECT 30 29 31 32 33 CONECT 31 30 CONECT 32 30 CONECT 33 30 34 CONECT 34 33 27 CONECT 35 21 26 36 CONECT 36 35 MASTER 0 0 0 0 0 0 0 0 36 0 84 0 END SMILES for NP0331613 ((+)-19-epi-sclerotiamide)[H][C@]1(O)[C@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@]3([H])C(C)(C)[C@@]11C(=O)NC2=C1C=CC1=C2C=CC(C)(C)O1 INCHI for NP0331613 ((+)-19-epi-sclerotiamide)InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18+,24+,25+,26-/m0/s1 3D Structure for NP0331613 ((+)-19-epi-sclerotiamide) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C26H29N3O5 | |||||||||||||||
Average Mass | 463.5340 Da | |||||||||||||||
Monoisotopic Mass | 463.21072 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]1(O)[C@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@]3([H])C(C)(C)[C@@]11C(=O)NC2=C1C=CC1=C2C=CC(C)(C)O1 | |||||||||||||||
InChI Identifier | InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18+,24+,25+,26-/m0/s1 | |||||||||||||||
InChI Key | CFJMAERFDLWMJL-NKSHKIKBSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
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Species | ||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References |
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