Showing NP-Card for Pyranodelphinin B (NP0336156)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 04:59:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 04:59:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336156 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pyranodelphinin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336156 (Pyranodelphinin B)Mrv2104 05262307312D 36 40 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 8 2 2 0 0 0 0 9 3 2 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 10 6 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 4 2 0 0 0 0 14 5 1 0 0 0 0 15 6 2 0 0 0 0 16 7 1 0 0 0 0 17 11 2 0 0 0 0 17 14 1 0 0 0 0 17 15 1 0 0 0 0 18 12 2 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 9 1 0 0 0 0 23 11 1 0 0 0 0 23 22 2 0 0 0 0 24 21 1 0 0 0 0 25 7 1 0 0 0 0 26 10 1 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 29 18 1 0 0 0 0 30 19 1 0 0 0 0 31 20 1 0 0 0 0 32 21 1 0 0 0 0 33 8 1 0 0 0 0 33 14 2 0 0 0 0 34 15 1 0 0 0 0 34 22 1 0 0 0 0 35 16 1 0 0 0 0 35 24 1 0 0 0 0 36 23 1 0 0 0 0 36 24 1 0 0 0 0 M CHG 1 33 1 M END 3D SDF for NP0336156 (Pyranodelphinin B)Mrv2104 05262307312D 36 40 0 0 0 0 999 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 8 2 2 0 0 0 0 9 3 2 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 10 6 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 4 2 0 0 0 0 14 5 1 0 0 0 0 15 6 2 0 0 0 0 16 7 1 0 0 0 0 17 11 2 0 0 0 0 17 14 1 0 0 0 0 17 15 1 0 0 0 0 18 12 2 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 9 1 0 0 0 0 23 11 1 0 0 0 0 23 22 2 0 0 0 0 24 21 1 0 0 0 0 25 7 1 0 0 0 0 26 10 1 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 29 18 1 0 0 0 0 30 19 1 0 0 0 0 31 20 1 0 0 0 0 32 21 1 0 0 0 0 33 8 1 0 0 0 0 33 14 2 0 0 0 0 34 15 1 0 0 0 0 34 22 1 0 0 0 0 35 16 1 0 0 0 0 35 24 1 0 0 0 0 36 23 1 0 0 0 0 36 24 1 0 0 0 0 M CHG 1 33 1 M END > <DATABASE_ID> NP0336156 > <DATABASE_NAME> NP-MRD > <SMILES> CC1=CC2=C3C(OC(C4=CC(O)=C(O)C(O)=C4)=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=CC3=[O+]1 > <INCHI_IDENTIFIER> InChI=1/C24H22O12/c1-8-2-11-17-14(33-8)5-10(26)6-15(17)34-22(9-3-12(27)18(29)13(28)4-9)23(11)36-24-21(32)20(31)19(30)16(7-25)35-24/h2-6,16,19-21,24-25,30-32H,7H2,1H3,(H3-,26,27,28,29)/p+1 > <INCHI_KEY> GDTLCJKHXQSPKO-UHFFFAOYNA-O > <FORMULA> C24H23O12 > <MOLECULAR_WEIGHT> 503.435 > <EXACT_MASS> 503.118402601 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 59 > <JCHEM_AVERAGE_POLARIZABILITY> 48.670808983079304 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-(3,4,5-trihydroxyphenyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium > <JCHEM_LOGP> -1.0283000000000002 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.965898122043052 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.866842601635821 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923574464567 > <JCHEM_POLAR_SURFACE_AREA> 202.67 > <JCHEM_REFRACTIVITY> 132.12279999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-(3,4,5-trihydroxyphenyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0336156 (Pyranodelphinin B)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -2.667 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.001 2.310 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.667 4.620 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 0.000 6.160 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 2.667 4.620 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -1.334 -2.310 0.000 0.00 0.00 O+1 HETATM 34 O UNK 0 4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 0.000 1.540 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 CONECT 1 8 CONECT 2 8 11 CONECT 3 9 12 CONECT 4 9 13 CONECT 5 10 14 CONECT 6 10 15 CONECT 7 16 25 CONECT 8 1 2 33 CONECT 9 3 4 22 CONECT 10 5 6 26 CONECT 11 2 17 23 CONECT 12 3 18 27 CONECT 13 4 18 28 CONECT 14 5 17 33 CONECT 15 6 17 34 CONECT 16 7 19 35 CONECT 17 11 14 15 CONECT 18 12 13 29 CONECT 19 16 20 30 CONECT 20 19 21 31 CONECT 21 20 24 32 CONECT 22 9 23 34 CONECT 23 11 22 36 CONECT 24 21 35 36 CONECT 25 7 CONECT 26 10 CONECT 27 12 CONECT 28 13 CONECT 29 18 CONECT 30 19 CONECT 31 20 CONECT 32 21 CONECT 33 8 14 CONECT 34 15 22 CONECT 35 16 24 CONECT 36 23 24 MASTER 0 0 0 0 0 0 0 0 36 0 80 0 END SMILES for NP0336156 (Pyranodelphinin B)CC1=CC2=C3C(OC(C4=CC(O)=C(O)C(O)=C4)=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=CC3=[O+]1 INCHI for NP0336156 (Pyranodelphinin B)InChI=1/C24H22O12/c1-8-2-11-17-14(33-8)5-10(26)6-15(17)34-22(9-3-12(27)18(29)13(28)4-9)23(11)36-24-21(32)20(31)19(30)16(7-25)35-24/h2-6,16,19-21,24-25,30-32H,7H2,1H3,(H3-,26,27,28,29)/p+1 3D Structure for NP0336156 (Pyranodelphinin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H23O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 503.4350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 503.11840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-(3,4,5-trihydroxyphenyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-(3,4,5-trihydroxyphenyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=CC2=C3C(OC(C4=CC(O)=C(O)C(O)=C4)=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=CC3=[O+]1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C24H22O12/c1-8-2-11-17-14(33-8)5-10(26)6-15(17)34-22(9-3-12(27)18(29)13(28)4-9)23(11)36-24-21(32)20(31)19(30)16(7-25)35-24/h2-6,16,19-21,24-25,30-32H,7H2,1H3,(H3-,26,27,28,29)/p+1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GDTLCJKHXQSPKO-UHFFFAOYNA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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 |