Showing NP-Card for (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol (NP0335797)
Record Information | ||||||||||||||||
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Version | 2.0 | |||||||||||||||
Created at | 2024-09-11 03:16:55 UTC | |||||||||||||||
Updated at | 2024-09-11 03:16:56 UTC | |||||||||||||||
NP-MRD ID | NP0335797 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)Mrv2104 05262305492D 32 36 0 0 0 0 999 V2000 -3.6039 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -1.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -2.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END 3D MOL for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)3D SDF for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)Mrv2104 05262305492D 32 36 0 0 0 0 999 V2000 -3.6039 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -1.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -2.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 1.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 0.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > <DATABASE_ID> NP0335797 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5 > <INCHI_IDENTIFIER> InChI=1/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+ > <INCHI_KEY> XCRHWCBOUDKLGM-BQYQJAHWNA-N > <FORMULA> C28H44O4 > <MOLECULAR_WEIGHT> 444.656 > <EXACT_MASS> 444.323959897 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 52.455617060809494 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol > <JCHEM_LOGP> 5.229377415999999 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.169677950727518 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.453051305092183 > <JCHEM_PKA_STRONGEST_BASIC> -2.731290462382888 > <JCHEM_POLAR_SURFACE_AREA> 58.92 > <JCHEM_REFRACTIVITY> 127.91899999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)PDB for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)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 -6.727 -1.385 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.727 -2.927 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.394 -3.697 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.064 -2.927 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.064 -1.385 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.394 -0.618 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.731 -3.697 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.400 -2.927 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.400 -1.385 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.731 -0.618 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.072 -0.618 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.072 0.916 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.400 1.681 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.731 0.916 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.384 -1.090 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.281 0.150 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.384 1.385 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.064 0.155 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.064 -4.468 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 -2.731 -2.159 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -2.731 -5.239 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -8.063 -3.697 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.072 2.457 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.384 2.927 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.049 3.697 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.720 3.697 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.056 2.927 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.391 3.697 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.727 2.927 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.391 5.239 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.063 3.697 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.727 1.385 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 22 CONECT 3 2 4 CONECT 4 3 5 7 19 CONECT 5 4 6 10 18 CONECT 6 1 5 CONECT 7 4 8 21 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 5 9 14 20 CONECT 11 9 12 15 CONECT 12 11 13 17 23 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 CONECT 17 12 16 24 CONECT 18 5 CONECT 19 4 20 CONECT 20 10 19 CONECT 21 7 CONECT 22 2 CONECT 23 12 CONECT 24 17 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 31 32 CONECT 30 28 CONECT 31 29 CONECT 32 29 MASTER 0 0 0 0 0 0 0 0 32 0 72 0 END 3D PDB for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)SMILES for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5 INCHI for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)InChI=1/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+ Structure for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol)3D Structure for NP0335797 ((3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C28H44O4 | |||||||||||||||
Average Mass | 444.6560 Da | |||||||||||||||
Monoisotopic Mass | 444.32396 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5 | |||||||||||||||
InChI Identifier | InChI=1/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+ | |||||||||||||||
InChI Key | XCRHWCBOUDKLGM-BQYQJAHWNA-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 |