Showing NP-Card for Coscinoderine H (NP0331849)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2023-09-26 20:13:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-04-19 09:53:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0331849 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Coscinoderine H | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0331849 (Coscinoderine H)Mrv2104 09262320132D 32 33 0 0 1 0 999 V2000 5.9149 -2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1698 -3.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -4.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 -4.5148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7068 -3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -3.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -4.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -4.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 -5.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -5.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -4.9997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8067 -4.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 -3.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 -3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 -3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8879 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6948 -2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2469 -2.1354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9919 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5440 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4820 0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8410 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0538 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3088 -3.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1157 -3.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 -4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1777 -4.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8186 -4.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7567 -3.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9498 -3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 1 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 18 32 1 0 0 0 0 M CHG 1 19 1 M END 3D SDF for NP0331849 (Coscinoderine H)Mrv2104 09262320132D 32 33 0 0 1 0 999 V2000 5.9149 -2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1698 -3.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -4.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 -4.5148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7068 -3.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 -3.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -4.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -4.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 -5.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -5.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -4.9997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8067 -4.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9768 -3.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 -3.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3358 -3.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8879 -2.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6948 -2.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2469 -2.1354 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9919 -1.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5440 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4820 0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8410 0.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0538 -2.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3088 -3.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1157 -3.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 -4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1777 -4.2193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8186 -4.6608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7567 -3.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9498 -3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 1 0 0 0 2 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 19 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 26 31 1 0 0 0 0 31 32 2 0 0 0 0 18 32 1 0 0 0 0 M CHG 1 19 1 M END > <DATABASE_ID> NP0331849 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)CC[N+]1=C(CCC\C=C(/C)CC[C@@]2(CCC[C@H]2C)C(C)=C)C=CC(CC(O)=O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C29H45NO2/c1-22(2)16-19-30-21-26(20-28(31)32)13-14-27(30)12-8-7-10-24(5)15-18-29(23(3)4)17-9-11-25(29)6/h10,13-14,21-22,25H,3,7-9,11-12,15-20H2,1-2,4-6H3/p+1/b24-10+/t25-,29+/m1/s1 > <INCHI_KEY> KMVIYYVCQMGKOK-CKEAGWEMSA-O > <FORMULA> C29H46NO2 > <MOLECULAR_WEIGHT> 440.691 > <EXACT_MASS> 440.352306145 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 55.09058056995673 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-(carboxymethyl)-2-[(4E)-5-methyl-7-[(1R,2R)-2-methyl-1-(prop-1-en-2-yl)cyclopentyl]hept-4-en-1-yl]-1-(3-methylbutyl)pyridin-1-ium > <JCHEM_LOGP> 3.103787203861586 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.141861852845456 > <JCHEM_POLAR_SURFACE_AREA> 41.18 > <JCHEM_REFRACTIVITY> 136.75899999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 5-(carboxymethyl)-2-[(4E)-5-methyl-7-[(1R,2R)-2-methyl-1-(prop-1-en-2-yl)cyclopentyl]hept-4-en-1-yl]-1-(3-methylbutyl)pyridin-1-ium > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331849 (Coscinoderine H)HEADER PROTEIN 26-SEP-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-SEP-23 0 HETATM 1 C UNK 0 11.041 -4.994 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 11.517 -6.459 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.487 -7.603 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.980 -7.283 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.950 -8.428 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.919 -7.283 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.395 -5.819 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.413 -7.603 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.196 -9.333 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.720 -10.797 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.180 -10.797 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.704 -9.333 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.239 -8.857 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.023 -6.779 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 14.054 -5.635 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.560 -5.955 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.591 -4.810 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 18.097 -5.131 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 19.127 -3.986 0.000 0.00 0.00 N+1 HETATM 20 C UNK 0 18.652 -2.522 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 19.682 -1.377 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.206 0.088 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 17.700 0.408 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 20.237 1.232 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 20.634 -4.306 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 21.110 -5.771 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 22.616 -6.091 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 23.092 -7.556 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 24.598 -7.876 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 22.061 -8.700 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 20.079 -6.915 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.573 -6.595 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 14 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 9 12 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 5 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 5 13 CONECT 13 12 CONECT 14 2 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 32 CONECT 19 18 20 25 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 19 26 CONECT 26 25 27 31 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 26 32 CONECT 32 31 18 MASTER 0 0 0 0 0 0 0 0 32 0 66 0 END SMILES for NP0331849 (Coscinoderine H)CC(C)CC[N+]1=C(CCC\C=C(/C)CC[C@@]2(CCC[C@H]2C)C(C)=C)C=CC(CC(O)=O)=C1 INCHI for NP0331849 (Coscinoderine H)InChI=1S/C29H45NO2/c1-22(2)16-19-30-21-26(20-28(31)32)13-14-27(30)12-8-7-10-24(5)15-18-29(23(3)4)17-9-11-25(29)6/h10,13-14,21-22,25H,3,7-9,11-12,15-20H2,1-2,4-6H3/p+1/b24-10+/t25-,29+/m1/s1 3D Structure for NP0331849 (Coscinoderine H) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H46NO2 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 440.6910 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 440.35231 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5-(carboxymethyl)-2-[(4E)-5-methyl-7-[(1R,2R)-2-methyl-1-(prop-1-en-2-yl)cyclopentyl]hept-4-en-1-yl]-1-(3-methylbutyl)pyridin-1-ium | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5-(carboxymethyl)-2-[(4E)-5-methyl-7-[(1R,2R)-2-methyl-1-(prop-1-en-2-yl)cyclopentyl]hept-4-en-1-yl]-1-(3-methylbutyl)pyridin-1-ium | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC[N+]1=C(CCC\C=C(/C)CC[C@@]2(CCC[C@H]2C)C(C)=C)C=CC(CC(O)=O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H45NO2/c1-22(2)16-19-30-21-26(20-28(31)32)13-14-27(30)12-8-7-10-24(5)15-18-29(23(3)4)17-9-11-25(29)6/h10,13-14,21-22,25H,3,7-9,11-12,15-20H2,1-2,4-6H3/p+1/b24-10+/t25-,29+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KMVIYYVCQMGKOK-CKEAGWEMSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||
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 |