Showing NP-Card for Paripolin B (NP0331589)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-04-18 04:06:00 UTC | |||||||||||||||
Updated at | 2024-04-19 09:46:54 UTC | |||||||||||||||
NP-MRD ID | NP0331589 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Paripolin B | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331589 (Paripolin B)Mrv1652304182306062D 36 41 0 0 1 0 999 V2000 7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 -3.4645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7452 -2.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4540 -3.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -3.1521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5794 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -2.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 -2.2716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2507 -2.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7040 -3.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0743 -2.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6210 -1.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3512 -3.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 -3.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8979 -2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 -3.8994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9635 -4.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 -3.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3276 -2.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 1 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 6 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 16 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 14 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 12 34 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 6 0 0 0 22 36 2 0 0 0 0 M END 3D SDF for NP0331589 (Paripolin B)Mrv1652304182306062D 36 41 0 0 1 0 999 V2000 7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3319 -3.4645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7452 -2.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4540 -3.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -3.1521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5794 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -2.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 -2.2716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6640 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2507 -2.4728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7040 -3.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0743 -2.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6210 -1.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7215 -2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9984 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6282 -3.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3512 -3.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 -3.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8979 -2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 -3.8994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9635 -4.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0648 -3.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3276 -2.7154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 1 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 6 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 16 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 14 32 1 0 0 0 0 32 33 1 1 0 0 0 32 34 1 0 0 0 0 12 34 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 6 0 0 0 22 36 2 0 0 0 0 M END > <DATABASE_ID> NP0331589 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]12C[C@@H]3O[C@]4(CC[C@](C)(O)CO4)[C@@H](C)[C@]3([H])[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > <INCHI_IDENTIFIER> InChI=1S/C27H40O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)12-20-18-6-5-16-11-17(28)7-8-25(16,3)19(18)13-22(29)26(20,23)4/h11,15,18-23,29-30H,5-10,12-14H2,1-4H3/t15-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+/m0/s1 > <INCHI_KEY> GOKQLBANNNFCJV-DHLVFBOGSA-N > <FORMULA> C27H40O5 > <MOLECULAR_WEIGHT> 444.612 > <EXACT_MASS> 444.287574388 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 51.38941147344068 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,10'S,12'S,13'R)-5,10'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one > <JCHEM_LOGP> 3.10444057 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.82201033475086 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.128200966357877 > <JCHEM_PKA_STRONGEST_BASIC> -2.9395198920365457 > <JCHEM_POLAR_SURFACE_AREA> 75.99000000000001 > <JCHEM_REFRACTIVITY> 122.25809999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,10'S,12'S,13'R)-5,10'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331589 (Paripolin B)HEADER PROTEIN 18-APR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 18-APR-23 0 HETATM 1 C UNK 0 13.454 -7.989 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.686 -6.467 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.591 -5.384 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 12.048 -6.825 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 10.528 -7.075 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.552 -5.884 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.548 -7.052 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 8.227 -5.098 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 10.095 -4.443 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 11.615 -4.193 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 13.282 -4.008 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 14.805 -4.240 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.173 -3.533 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 17.268 -4.616 0.000 0.00 0.00 C+0 HETATM 15 H UNK 0 18.114 -5.903 0.000 0.00 0.00 H+0 HETATM 16 C UNK 0 18.805 -4.526 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 17.959 -3.240 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 19.497 -3.150 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 21.034 -3.061 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 21.880 -4.347 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 23.418 -4.258 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.264 -5.545 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 23.573 -6.921 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.035 -7.010 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 21.189 -5.724 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 20.498 -7.100 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.652 -5.813 0.000 0.00 0.00 C+0 HETATM 28 H UNK 0 20.343 -4.437 0.000 0.00 0.00 H+0 HETATM 29 C UNK 0 18.960 -7.189 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 17.423 -7.279 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 16.732 -8.655 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 16.577 -5.992 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 15.746 -7.289 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.054 -5.760 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 13.678 -5.069 0.000 0.00 0.00 H+0 HETATM 36 O UNK 0 25.801 -5.455 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 34 CONECT 3 2 4 10 11 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 9 CONECT 7 6 CONECT 8 6 CONECT 9 6 10 CONECT 10 9 3 CONECT 11 3 12 CONECT 12 11 13 34 CONECT 13 12 14 CONECT 14 13 15 16 32 CONECT 15 14 CONECT 16 14 17 18 27 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 36 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 20 26 27 CONECT 26 25 CONECT 27 25 16 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 14 33 34 CONECT 33 32 CONECT 34 32 12 2 35 CONECT 35 34 CONECT 36 22 MASTER 0 0 0 0 0 0 0 0 36 0 82 0 END SMILES for NP0331589 (Paripolin B)[H][C@@]12C[C@@H]3O[C@]4(CC[C@](C)(O)CO4)[C@@H](C)[C@]3([H])[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C INCHI for NP0331589 (Paripolin B)InChI=1S/C27H40O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)12-20-18-6-5-16-11-17(28)7-8-25(16,3)19(18)13-22(29)26(20,23)4/h11,15,18-23,29-30H,5-10,12-14H2,1-4H3/t15-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+/m0/s1 3D Structure for NP0331589 (Paripolin B) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C27H40O5 | |||||||||||||||
Average Mass | 444.6120 Da | |||||||||||||||
Monoisotopic Mass | 444.28757 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@@]12C[C@@H]3O[C@]4(CC[C@](C)(O)CO4)[C@@H](C)[C@]3([H])[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C | |||||||||||||||
InChI Identifier | InChI=1S/C27H40O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)12-20-18-6-5-16-11-17(28)7-8-25(16,3)19(18)13-22(29)26(20,23)4/h11,15,18-23,29-30H,5-10,12-14H2,1-4H3/t15-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+/m0/s1 | |||||||||||||||
InChI Key | GOKQLBANNNFCJV-DHLVFBOGSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |