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Showing NP-Card for Euphylonane D (NP0332085)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2023-11-02 00:02:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-03 04:17:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332085 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product DOI | https://doi.org/10.57994/1213 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Euphylonane D | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332085 (Euphylonane D)Mrv2104 11022300022D 34 37 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 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 -0.0865 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -0.0864 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 H 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 8 6 1 0 0 0 0 8 9 1 1 0 0 0 10 8 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 2 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 23 1 0 0 0 0 10 24 1 0 0 0 0 24 2 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 6 0 0 0 30 28 1 0 0 0 0 30 3 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END 3D SDF for NP0332085 (Euphylonane D)Mrv2104 11022300022D 34 37 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 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 -0.0865 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7654 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -2.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -0.0864 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 H 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 8 6 1 0 0 0 0 8 9 1 1 0 0 0 10 8 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 14 20 2 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 23 1 0 0 0 0 10 24 1 0 0 0 0 24 2 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 28 27 1 0 0 0 0 28 29 1 6 0 0 0 30 28 1 0 0 0 0 30 3 1 0 0 0 0 30 31 1 6 0 0 0 30 32 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > <DATABASE_ID> NP0332085 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@H](O)C(C)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C > <INCHI_IDENTIFIER> InChI=1S/C26H38O5/c1-12(2)16(6)23(29)31-22-14(4)11-25-15(5)10-18-19(24(18,7)8)17(21(25)28)9-13(3)20(27)26(22,25)30/h9,11-12,15-20,22,27,30H,10H2,1-8H3/t15-,16?,17+,18-,19+,20-,22+,25+,26+/m1/s1 > <INCHI_KEY> XLMWNYNVLQTIAD-RRFBWZDOSA-N > <FORMULA> C26H38O5 > <MOLECULAR_WEIGHT> 430.585 > <EXACT_MASS> 430.271924324 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 48.50945832192489 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate > <JCHEM_LOGP> 3.9896744800000006 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.120703442273047 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.144147254020142 > <JCHEM_PKA_STRONGEST_BASIC> -3.5328097632544595 > <JCHEM_POLAR_SURFACE_AREA> 83.83000000000001 > <JCHEM_REFRACTIVITY> 119.75469999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332085 (Euphylonane D)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 C UNK 0 3.959 -3.559 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 2.588 -4.259 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 3.955 -1.973 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 2.705 -2.873 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 2.497 -1.481 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 1.230 -2.356 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.161 -1.696 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.429 -2.571 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.305 -4.106 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.820 -1.911 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.087 -2.786 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.944 -0.376 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.286 -0.161 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 2.554 0.058 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.347 1.014 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.049 0.468 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.066 -0.774 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.947 0.643 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.031 1.880 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.487 1.054 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.697 0.055 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 9.613 1.293 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 8.607 -1.483 0.000 0.00 0.00 C+0 HETATM 31 H UNK 0 9.455 -2.768 0.000 0.00 0.00 H+0 HETATM 32 C UNK 0 9.984 -0.792 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.191 -1.748 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.295 0.015 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 24 CONECT 3 2 4 5 30 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 12 24 CONECT 11 10 CONECT 12 10 13 21 CONECT 13 12 14 CONECT 14 13 15 20 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 CONECT 20 14 CONECT 21 12 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 10 2 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 32 CONECT 29 28 CONECT 30 28 3 31 32 CONECT 31 30 CONECT 32 30 28 33 34 CONECT 33 32 CONECT 34 32 MASTER 0 0 0 0 0 0 0 0 34 0 74 0 END SMILES for NP0332085 (Euphylonane D)[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@H](O)C(C)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C INCHI for NP0332085 (Euphylonane D)InChI=1S/C26H38O5/c1-12(2)16(6)23(29)31-22-14(4)11-25-15(5)10-18-19(24(18,7)8)17(21(25)28)9-13(3)20(27)26(22,25)30/h9,11-12,15-20,22,27,30H,10H2,1-8H3/t15-,16?,17+,18-,19+,20-,22+,25+,26+/m1/s1 3D Structure for NP0332085 (Euphylonane D) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H38O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 430.5850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 430.27192 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 2,3-dimethylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(C)C(C)C)[C@@]3(O)[C@H](O)C(C)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H38O5/c1-12(2)16(6)23(29)31-22-14(4)11-25-15(5)10-18-19(24(18,7)8)17(21(25)28)9-13(3)20(27)26(22,25)30/h9,11-12,15-20,22,27,30H,10H2,1-8H3/t15-,16?,17+,18-,19+,20-,22+,25+,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XLMWNYNVLQTIAD-RRFBWZDOSA-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 |