Showing NP-Card for Ganodermic acid TQ (NP0335547)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 02:06:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 02:06:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335547 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganodermic acid TQ | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335547 (Ganodermic acid TQ)Mrv2104 05262304382D 37 40 0 0 0 0 999 V2000 3.5139 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7787 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7762 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8779 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3142 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -2.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5945 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 0.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -2.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 11 9 1 0 0 0 0 13 12 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 19 1 1 0 0 0 0 19 10 1 0 0 0 0 20 2 1 0 0 0 0 20 11 2 0 0 0 0 21 3 1 0 0 0 0 22 14 2 0 0 0 0 23 12 2 0 0 0 0 23 22 1 0 0 0 0 24 18 1 0 0 0 0 24 19 1 0 0 0 0 25 13 1 0 0 0 0 26 15 1 0 0 0 0 27 18 1 0 0 0 0 28 20 1 0 0 0 0 29 4 1 0 0 0 0 29 5 1 0 0 0 0 29 25 1 0 0 0 0 29 26 1 0 0 0 0 30 6 1 0 0 0 0 30 16 1 0 0 0 0 30 22 1 0 0 0 0 30 25 1 0 0 0 0 31 7 1 0 0 0 0 31 17 1 0 0 0 0 31 24 1 0 0 0 0 32 8 1 0 0 0 0 32 23 1 0 0 0 0 32 27 1 0 0 0 0 32 31 1 0 0 0 0 33 21 2 0 0 0 0 34 26 2 0 0 0 0 35 28 2 0 0 0 0 36 28 1 0 0 0 0 37 21 1 0 0 0 0 37 27 1 0 0 0 0 M END 3D SDF for NP0335547 (Ganodermic acid TQ)Mrv2104 05262304382D 37 40 0 0 0 0 999 V2000 3.5139 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7787 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7762 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7188 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8779 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3142 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -2.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5945 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 -2.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4067 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 0.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -2.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 11 9 1 0 0 0 0 13 12 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 19 1 1 0 0 0 0 19 10 1 0 0 0 0 20 2 1 0 0 0 0 20 11 2 0 0 0 0 21 3 1 0 0 0 0 22 14 2 0 0 0 0 23 12 2 0 0 0 0 23 22 1 0 0 0 0 24 18 1 0 0 0 0 24 19 1 0 0 0 0 25 13 1 0 0 0 0 26 15 1 0 0 0 0 27 18 1 0 0 0 0 28 20 1 0 0 0 0 29 4 1 0 0 0 0 29 5 1 0 0 0 0 29 25 1 0 0 0 0 29 26 1 0 0 0 0 30 6 1 0 0 0 0 30 16 1 0 0 0 0 30 22 1 0 0 0 0 30 25 1 0 0 0 0 31 7 1 0 0 0 0 31 17 1 0 0 0 0 31 24 1 0 0 0 0 32 8 1 0 0 0 0 32 23 1 0 0 0 0 32 27 1 0 0 0 0 32 31 1 0 0 0 0 33 21 2 0 0 0 0 34 26 2 0 0 0 0 35 28 2 0 0 0 0 36 28 1 0 0 0 0 37 21 1 0 0 0 0 37 27 1 0 0 0 0 M END > <DATABASE_ID> NP0335547 > <DATABASE_NAME> NP-MRD > <SMILES> CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C > <INCHI_IDENTIFIER> InChI=1/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+ > <INCHI_KEY> JVABUELIHJXLKP-RGVLZGJSNA-N > <FORMULA> C32H46O5 > <MOLECULAR_WEIGHT> 510.715 > <EXACT_MASS> 510.334524581 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 59.19072734990525 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E)-6-[3-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid > <JCHEM_LOGP> 6.3102855123333335 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.464229869810061 > <JCHEM_PKA_STRONGEST_BASIC> -6.8770603161080865 > <JCHEM_POLAR_SURFACE_AREA> 80.67 > <JCHEM_REFRACTIVITY> 147.2232 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2E)-6-[3-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,5H,5aH,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335547 (Ganodermic acid TQ)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 6.559 2.137 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.618 4.147 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.229 -6.654 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.520 -4.434 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.382 -3.762 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.488 0.179 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.792 0.930 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.356 -3.399 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.508 1.715 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.453 0.499 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.983 1.505 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 11.026 -3.624 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.542 -3.895 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.972 0.451 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 15.520 -0.363 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.004 -0.092 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.456 0.722 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.496 -1.985 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.979 0.710 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.037 2.720 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.179 -5.115 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 11.495 -0.998 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.503 -2.175 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.924 -0.506 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.534 -2.717 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 16.043 -1.811 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.771 -2.849 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.488 2.510 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.050 -2.988 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.011 -1.269 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.463 -0.456 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.987 -1.904 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 10.487 -4.302 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 17.559 -2.082 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -1.068 1.083 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -1.433 3.725 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 7.821 -4.389 0.000 0.00 0.00 O+0 CONECT 1 19 CONECT 2 20 CONECT 3 21 CONECT 4 29 CONECT 5 29 CONECT 6 30 CONECT 7 31 CONECT 8 32 CONECT 9 10 11 CONECT 10 9 19 CONECT 11 9 20 CONECT 12 13 23 CONECT 13 12 25 CONECT 14 17 22 CONECT 15 16 26 CONECT 16 15 30 CONECT 17 14 31 CONECT 18 24 27 CONECT 19 1 10 24 CONECT 20 2 11 28 CONECT 21 3 33 37 CONECT 22 14 23 30 CONECT 23 12 22 32 CONECT 24 18 19 31 CONECT 25 13 29 30 CONECT 26 15 29 34 CONECT 27 18 32 37 CONECT 28 20 35 36 CONECT 29 4 5 25 26 CONECT 30 6 16 22 25 CONECT 31 7 17 24 32 CONECT 32 8 23 27 31 CONECT 33 21 CONECT 34 26 CONECT 35 28 CONECT 36 28 CONECT 37 21 27 MASTER 0 0 0 0 0 0 0 0 37 0 80 0 END SMILES for NP0335547 (Ganodermic acid TQ)CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C INCHI for NP0335547 (Ganodermic acid TQ)InChI=1/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+ 3D Structure for NP0335547 (Ganodermic acid TQ) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 510.7150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 510.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E)-6-[3-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E)-6-[3-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,5H,5aH,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JVABUELIHJXLKP-RGVLZGJSNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
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 |