Showing NP-Card for Glyyunnansapogenin B (NP0335381)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 01:20:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 01:20:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335381 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Glyyunnansapogenin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335381 (Glyyunnansapogenin B)Mrv2104 05262303522D 36 40 0 0 0 0 999 V2000 -3.1616 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -0.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1616 -0.8977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4471 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 0.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7327 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 0.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0182 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 0.7523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3037 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 1.9899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4107 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1252 3.2274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4107 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 2.8149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5905 -0.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -1.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 4.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 3.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 3.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 4.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 4.4649 0.0000 O 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 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 7 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 16 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 15 18 1 0 0 0 0 20 15 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 3 23 1 1 0 0 0 4 24 1 1 0 0 0 4 25 1 6 0 0 0 6 26 1 1 0 0 0 10 27 1 1 0 0 0 13 28 1 6 0 0 0 18 29 1 1 0 0 0 19 30 1 6 0 0 0 19 31 1 1 0 0 0 24 32 1 0 0 0 0 15 33 1 1 0 0 0 22 34 1 6 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 M END 3D SDF for NP0335381 (Glyyunnansapogenin B)Mrv2104 05262303522D 36 40 0 0 0 0 999 V2000 -3.1616 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -0.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1616 -0.8977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4471 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 0.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7327 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 0.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0182 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 0.7523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3037 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 1.9899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4107 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1252 3.2274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4107 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 2.8149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5905 -0.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -1.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 4.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 3.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 3.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 4.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 4.4649 0.0000 O 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 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 12 7 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 16 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 15 18 1 0 0 0 0 20 15 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 3 23 1 1 0 0 0 4 24 1 1 0 0 0 4 25 1 6 0 0 0 6 26 1 1 0 0 0 10 27 1 1 0 0 0 13 28 1 6 0 0 0 18 29 1 1 0 0 0 19 30 1 6 0 0 0 19 31 1 1 0 0 0 24 32 1 0 0 0 0 15 33 1 1 0 0 0 22 34 1 6 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 M END > <DATABASE_ID> NP0335381 > <DATABASE_NAME> NP-MRD > <SMILES> [H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O > <INCHI_IDENTIFIER> InChI=1/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/s2 > <INCHI_KEY> ZXWLSOQCDSAYHO-QJWBBNRINA-N > <FORMULA> C30H48O5 > <MOLECULAR_WEIGHT> 488.709 > <EXACT_MASS> 488.350174646 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.5719084135617 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid > <JCHEM_LOGP> 4.083251209666667 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.28185951576342 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.4785555772688515 > <JCHEM_PKA_STRONGEST_BASIC> -2.7854425934406057 > <JCHEM_POLAR_SURFACE_AREA> 97.99000000000001 > <JCHEM_REFRACTIVITY> 136.9147 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335381 (Glyyunnansapogenin 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 -5.902 1.404 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.235 0.634 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.235 -0.906 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.902 -1.676 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.568 -0.906 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.568 0.634 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.234 1.404 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.234 -1.676 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.901 -0.906 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.901 0.634 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.901 3.714 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.234 2.944 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.567 1.404 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.567 2.944 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.767 3.714 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.767 0.634 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.100 1.404 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.100 2.944 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.100 6.024 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.767 5.254 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.434 3.714 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.434 5.254 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.569 -1.676 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.902 -3.216 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.235 -2.446 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.568 2.174 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.901 2.174 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.567 -0.136 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.434 2.174 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.100 7.564 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.767 6.794 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.568 -3.986 0.000 0.00 0.00 O+0 HETATM 33 H UNK 0 0.767 2.174 0.000 0.00 0.00 H+0 HETATM 34 O UNK 0 4.768 6.024 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 3.434 8.334 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 0.767 8.334 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 CONECT 3 2 4 23 CONECT 4 3 5 24 25 CONECT 5 4 6 8 CONECT 6 1 7 5 26 CONECT 7 6 12 10 CONECT 8 5 9 CONECT 9 8 10 CONECT 10 9 7 13 27 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 16 14 28 CONECT 14 11 13 15 CONECT 15 14 18 20 33 CONECT 16 13 17 CONECT 17 16 18 CONECT 18 17 21 15 29 CONECT 19 20 22 30 31 CONECT 20 15 19 CONECT 21 18 22 CONECT 22 21 19 34 CONECT 23 3 CONECT 24 4 32 CONECT 25 4 CONECT 26 6 CONECT 27 10 CONECT 28 13 CONECT 29 18 CONECT 30 19 35 36 CONECT 31 19 CONECT 32 24 CONECT 33 15 CONECT 34 22 CONECT 35 30 CONECT 36 30 MASTER 0 0 0 0 0 0 0 0 36 0 80 0 END SMILES for NP0335381 (Glyyunnansapogenin B)[H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O INCHI for NP0335381 (Glyyunnansapogenin B)InChI=1/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/s2 3D Structure for NP0335381 (Glyyunnansapogenin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 488.7090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 488.35017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZXWLSOQCDSAYHO-QJWBBNRINA-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 |