Showing NP-Card for 13-Benzoyloxy ingenol (NP0332075)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-11-02 00:00:47 UTC | |||||||||||||||
Updated at | 2024-04-19 09:27:01 UTC | |||||||||||||||
NP-MRD ID | NP0332075 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 13-Benzoyloxy ingenol | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0332075 (13-Benzoyloxy ingenol)Mrv2104 11022300002D 36 40 0 0 1 0 999 V2000 3.8237 -0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -1.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6051 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -3.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -1.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3863 -2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -1.0567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4493 -1.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -0.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6589 -1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -0.4147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1861 0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6950 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 0.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1496 0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2907 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 1.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -0.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0653 -1.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 6 1 0 0 0 0 9 10 1 1 0 0 0 11 9 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 17 1 0 0 0 0 11 18 1 0 0 0 0 18 2 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 24 31 2 0 0 0 0 32 22 1 0 0 0 0 32 3 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END 3D SDF for NP0332075 (13-Benzoyloxy ingenol)Mrv2104 11022300002D 36 40 0 0 1 0 999 V2000 3.8237 -0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -1.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6051 -1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -2.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -3.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -3.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -1.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3863 -2.2817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -1.0567 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4493 -1.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -0.7935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6589 -1.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -0.4147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1861 0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6950 1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 0.0292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1496 0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 2.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 3.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2907 3.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 1.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -0.7944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0653 -1.4829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0508 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 6 1 0 0 0 0 9 10 1 1 0 0 0 11 9 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 17 1 0 0 0 0 11 18 1 0 0 0 0 18 2 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 22 21 1 0 0 0 0 22 23 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 24 31 2 0 0 0 0 32 22 1 0 0 0 0 32 3 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 22 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 M END > <DATABASE_ID> NP0332075 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@]12[C@]3([H])C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)C3=O > <INCHI_IDENTIFIER> InChI=1S/C27H32O7/c1-14-11-25-15(2)12-26(34-23(32)16-8-6-5-7-9-16)19(24(26,3)4)18(22(25)31)10-17(13-28)21(30)27(25,33)20(14)29/h5-11,15,18-21,28-30,33H,12-13H2,1-4H3/t15-,18+,19-,20+,21-,25+,26+,27-/m1/s1 > <INCHI_KEY> BCOXPWXQEFQNOV-OALUNMQBSA-N > <FORMULA> C27H32O7 > <MOLECULAR_WEIGHT> 468.546 > <EXACT_MASS> 468.21480337 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 49.75750513670668 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl benzoate > <JCHEM_LOGP> 1.70662184 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.715409716102679 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.135573801391981 > <JCHEM_PKA_STRONGEST_BASIC> -2.7637446495038036 > <JCHEM_POLAR_SURFACE_AREA> 124.29000000000002 > <JCHEM_REFRACTIVITY> 125.29999999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332075 (13-Benzoyloxy ingenol)HEADER PROTEIN 02-NOV-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-NOV-23 0 HETATM 1 O UNK 0 7.138 -0.404 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.202 -1.628 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.365 -2.533 0.000 0.00 0.00 C+0 HETATM 4 H UNK 0 8.596 -3.458 0.000 0.00 0.00 H+0 HETATM 5 C UNK 0 6.710 -3.998 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.216 -4.475 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.970 -5.995 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 3.531 -6.542 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 3.959 -3.559 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 2.588 -4.259 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 3.955 -1.973 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 2.705 -2.873 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 2.497 -1.481 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 1.230 -2.356 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 2.554 0.058 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.347 1.014 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.049 0.468 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.066 -0.774 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.947 0.643 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.031 1.880 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.487 1.054 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.697 0.055 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 9.613 1.293 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 8.997 2.705 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.913 3.944 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.297 5.355 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.212 6.594 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.743 6.421 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.358 5.009 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.443 3.770 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 7.467 2.878 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 8.607 -1.483 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 9.455 -2.768 0.000 0.00 0.00 H+0 HETATM 34 C UNK 0 9.984 -0.792 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.191 -1.748 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 11.295 0.015 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 18 CONECT 3 2 4 5 32 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 9 CONECT 7 6 8 CONECT 8 7 CONECT 9 6 10 11 CONECT 10 9 CONECT 11 9 12 13 18 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 11 2 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 32 34 CONECT 23 22 24 CONECT 24 23 25 31 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 25 CONECT 31 24 CONECT 32 22 3 33 34 CONECT 33 32 CONECT 34 32 22 35 36 CONECT 35 34 CONECT 36 34 MASTER 0 0 0 0 0 0 0 0 36 0 80 0 END SMILES for NP0332075 (13-Benzoyloxy ingenol)[H][C@]12[C@]3([H])C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)C3=O INCHI for NP0332075 (13-Benzoyloxy ingenol)InChI=1S/C27H32O7/c1-14-11-25-15(2)12-26(34-23(32)16-8-6-5-7-9-16)19(24(26,3)4)18(22(25)31)10-17(13-28)21(30)27(25,33)20(14)29/h5-11,15,18-21,28-30,33H,12-13H2,1-4H3/t15-,18+,19-,20+,21-,25+,26+,27-/m1/s1 3D Structure for NP0332075 (13-Benzoyloxy ingenol) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C27H32O7 | |||||||||||||||
Average Mass | 468.5460 Da | |||||||||||||||
Monoisotopic Mass | 468.21480 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | [H][C@]12[C@]3([H])C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)C3=O | |||||||||||||||
InChI Identifier | InChI=1S/C27H32O7/c1-14-11-25-15(2)12-26(34-23(32)16-8-6-5-7-9-16)19(24(26,3)4)18(22(25)31)10-17(13-28)21(30)27(25,33)20(14)29/h5-11,15,18-21,28-30,33H,12-13H2,1-4H3/t15-,18+,19-,20+,21-,25+,26+,27-/m1/s1 | |||||||||||||||
InChI Key | BCOXPWXQEFQNOV-OALUNMQBSA-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 |