Galphimine B
PubChem CID: 127671
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| Compound Synonyms | Galphimine B, 149199-48-4, methyl (1S,2R,5S,10S,11S,14S,15S,21S,23R)-10,23-dihydroxy-21-[(1R)-1-hydroxyethyl]-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-7,16-diene-11-carboxylate, Methyl (5aS-(5aalpha(S*),7alpha,7aalpha,7bbeta,9abeta,13abeta,13balpha,15abeta,15balpha))-5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydro-7,13a-dihydroxy-5a-(1-hydroxyethyl)-7b,9a,12,15a-tetramethyl-3-oxochryseno(2,1-c)oxepin-13b(3H)-carboxylate, Methyl 5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydro-7,13a-dihydroxy-5a-(1-hydroxyethyl)-7b,9a,12,15a-tetramethyl-3-oxochryseno(2,1-c)oxepin-13b(3H)-carboxylate (5aS-(5aalpha(S*),7alpha,7aalpha,7bbeta,9abeta,13abeta,13balpha,15abeta,15balpha))-, Chryseno(2,1-c)oxepin-13b(3H)-carboxylic acid, 5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydro-7,13a-dihydroxy-5a-(1-hydroxyethyl)-7b,9a,12,15a-tetramethyl-3-oxo-, methyl ester, (5aS-(5aalpha(S*),7alpha,7aalpha,7bbeta,9abeta,13abeta,13balpha,15abeta,15balpha))-, D:A-Friedo-A-homo-23,24,30-trinor-4-oxaoleana-1,20-dien-27-oic acid, 7,18-dihydroxy-5-(1-hydroxyethyl)-3-oxo-, methyl ester, (5alpha(R),7alpha)-, methyl (1S,2R,5S,10S,11S,14S,15S,21S,23R)-10,23-dihydroxy-21-((1R)-1-hydroxyethyl)-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo(12.9.0.02,11.05,10.015,21)tricosa-7,16-diene-11-carboxylate, CHEMBL523722, DTXSID30933574, AKOS040751887, Methyl 7,13a-dihydroxy-5a-(1-hydroxyethyl)-7b,9a,12,15a-tetramethyl-3-oxo-5,5a,6,7,7a,7b,8,9,9a,10,13,13a,14,15,15a,15b-hexadecahydrochryseno[2,1-c]oxepine-13b(3H)-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2CC1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | COC=O)[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@@]%10O)CC=CC6))C))))C)))))[C@H]O)C[C@@][C@H]6C=CC=O)OC7))))))[C@H]O)C))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1S,2R,5S,10S,11S,14S,15S,21S,23R)-10,23-dihydroxy-21-[(1R)-1-hydroxyethyl]-2,5,8,14-tetramethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-7,16-diene-11-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C2CCC2C4CC=CCC4CCC23)CO1 |
| Inchi Key | MYRCCYOWAVWIKR-NHBPQBDCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | galphimine b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(=O)C=CC, COC(C)=O |
| Compound Name | Galphimine B |
| Exact Mass | 516.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O7/c1-18-9-10-25(3)11-13-27(5)23-20(32)16-28(19(2)31)17-37-22(33)8-7-21(28)26(23,4)12-14-29(27,24(34)36-6)30(25,35)15-18/h7-9,19-21,23,31-32,35H,10-17H2,1-6H3/t19-,20-,21+,23+,25-,26+,27-,28+,29+,30+/m1/s1 |
| Smiles | CC1=CC[C@@]2(CC[C@@]3([C@H]4[C@@H](C[C@]5(COC(=O)C=C[C@H]5[C@@]4(CC[C@]3([C@@]2(C1)O)C(=O)OC)C)[C@@H](C)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Galphimia Glauca (Plant) Rel Props:Source_db:npass_chem_all