Showing NP-Card for Illiciumphenolicacid A (NP0331692)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-06-21 04:10:57 UTC | |||||||||||||||
Updated at | 2024-04-19 09:48:45 UTC | |||||||||||||||
NP-MRD ID | NP0331692 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Illiciumphenolicacid A | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331692 (Illiciumphenolicacid A)Mrv1652306212306102D 38 41 0 0 1 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -1.9957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0150 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -3.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3018 -4.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -2.9519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4059 -3.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.1672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8960 -1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -1.7257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9579 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -2.6818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0198 -3.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 -2.0687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1239 -2.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6759 -1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -0.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.2841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6140 -0.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -1.1126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0001 -0.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 0 0 0 0 7 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 1 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 30 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 26 37 1 0 0 0 0 37 38 1 1 0 0 0 M END 3D SDF for NP0331692 (Illiciumphenolicacid A)Mrv1652306212306102D 38 41 0 0 1 0 999 V2000 3.2789 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -1.9957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0150 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -3.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3018 -4.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -2.9519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4059 -3.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -2.1672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8960 -1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -1.7257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9579 -2.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -2.6818 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0198 -3.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 -2.0687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1239 -2.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6759 -1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -0.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.2841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6140 -0.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -1.1126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0001 -0.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 0 0 0 0 7 8 1 0 0 0 0 4 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 1 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 30 35 1 0 0 0 0 35 36 1 1 0 0 0 35 37 1 0 0 0 0 26 37 1 0 0 0 0 37 38 1 1 0 0 0 M END > <DATABASE_ID> NP0331692 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OCC2=COC3=C2C=C(CCCO)C=C3O)[C@H](O)[C@H](O)[C@H]1OC(C)=O > <INCHI_IDENTIFIER> InChI=1S/C25H34O13/c1-11-21(37-12(2)27)19(31)20(32)24(36-11)38-23-18(30)17(29)10-35-25(23)34-9-14-8-33-22-15(14)6-13(4-3-5-26)7-16(22)28/h6-8,11,17-21,23-26,28-32H,3-5,9-10H2,1-2H3/t11-,17+,18-,19-,20+,21-,23+,24-,25+/m0/s1 > <INCHI_KEY> OTJKMBOZEWGHBS-WWOQSAQOSA-N > <FORMULA> C25H34O13 > <MOLECULAR_WEIGHT> 542.534 > <EXACT_MASS> 542.199941155 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 54.40811273002718 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R)-4,5-dihydroxy-2-{[7-hydroxy-5-(3-hydroxypropyl)-1-benzofuran-3-yl]methoxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate > <JCHEM_LOGP> -0.395966742000001 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.164973172470614 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.031293473074147 > <JCHEM_PKA_STRONGEST_BASIC> -2.3774161774919254 > <JCHEM_POLAR_SURFACE_AREA> 197.73999999999998 > <JCHEM_REFRACTIVITY> 126.33970000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5R,6S)-6-{[(2R,3R,4S,5R)-4,5-dihydroxy-2-{[7-hydroxy-5-(3-hydroxypropyl)-1-benzofuran-3-yl]methoxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331692 (Illiciumphenolicacid A)HEADER PROTEIN 21-JUN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-23 0 HETATM 1 O UNK 0 6.121 3.850 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.121 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.454 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.454 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.788 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.122 -0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.455 -0.770 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 12.789 -0.000 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 6.121 -0.770 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.787 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.787 1.540 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 3.322 2.016 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 2.417 0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.322 -0.476 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.846 -1.941 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 1.340 -2.261 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 0.864 -3.725 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 1.895 -4.870 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 1.419 -6.334 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.088 -6.655 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.563 -8.119 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.118 -5.510 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.624 -5.830 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.642 -4.046 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.673 -2.901 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.179 -3.221 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.655 -4.686 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.161 -5.006 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.637 -6.471 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.192 -3.862 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.698 -4.182 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -8.728 -3.037 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -10.235 -3.358 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -8.253 -1.573 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.716 -2.397 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.746 -1.253 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.209 -2.077 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.733 -0.612 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 11 CONECT 3 2 4 CONECT 4 3 5 9 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 CONECT 9 4 10 CONECT 10 9 11 14 CONECT 11 10 2 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 10 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 24 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 17 25 CONECT 25 24 26 CONECT 26 25 27 37 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 30 36 37 CONECT 36 35 CONECT 37 35 26 38 CONECT 38 37 MASTER 0 0 0 0 0 0 0 0 38 0 82 0 END SMILES for NP0331692 (Illiciumphenolicacid A)C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OCC2=COC3=C2C=C(CCCO)C=C3O)[C@H](O)[C@H](O)[C@H]1OC(C)=O INCHI for NP0331692 (Illiciumphenolicacid A)InChI=1S/C25H34O13/c1-11-21(37-12(2)27)19(31)20(32)24(36-11)38-23-18(30)17(29)10-35-25(23)34-9-14-8-33-22-15(14)6-13(4-3-5-26)7-16(22)28/h6-8,11,17-21,23-26,28-32H,3-5,9-10H2,1-2H3/t11-,17+,18-,19-,20+,21-,23+,24-,25+/m0/s1 3D Structure for NP0331692 (Illiciumphenolicacid A) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C25H34O13 | |||||||||||||||
Average Mass | 542.5340 Da | |||||||||||||||
Monoisotopic Mass | 542.19994 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OCC2=COC3=C2C=C(CCCO)C=C3O)[C@H](O)[C@H](O)[C@H]1OC(C)=O | |||||||||||||||
InChI Identifier | InChI=1S/C25H34O13/c1-11-21(37-12(2)27)19(31)20(32)24(36-11)38-23-18(30)17(29)10-35-25(23)34-9-14-8-33-22-15(14)6-13(4-3-5-26)7-16(22)28/h6-8,11,17-21,23-26,28-32H,3-5,9-10H2,1-2H3/t11-,17+,18-,19-,20+,21-,23+,24-,25+/m0/s1 | |||||||||||||||
InChI Key | OTJKMBOZEWGHBS-WWOQSAQOSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
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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 |