Tanghinin
PubChem CID: 20055044
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| Compound Synonyms | Tanghinin, 25390-16-3, Tanghinigenin + acetyl-thevetose, UNII-358J7D3ZXI, 358J7D3ZXI, BRN 0073602, Tanghinigenin + acetyl-thevetose [German], CHEBI:66192, [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate, Tanghinigenin 3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy), 3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopranosyl)oxy)tanghinigenin, TANGHINIGENIN 3-((2-O-ACETYL-6-DEOXY-3-O-METHYL-.ALPHA.-L-GLUCOPYRANOSYL)OXY) [MI], (3beta,5beta,7beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-7,8-epoxycard-20(22)-enolide, 3-beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7,8-epoxy-5beta-card-20(22)-enolide, 3beta-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-5beta,7beta-7,8-epoxycard-20(22)-enolide, CARD-20(22)-ENOLIDE, 3-((2-O-ACETYL-6-DEOXY-3-O-METHYL-.ALPHA.-L-GLUCOPYRANOSYL)OXY)-7,8-EPOXY-14-HYDROXY-, (3.BETA.,5.BETA.,7.BETA.)-, Card-20(22)-enolide, 3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-7,8-epoxy-1,4-hydroxy-, (3-beta,5-beta,7-beta)-, ((2R,3S,4R,5S,6S)-5-hydroxy-2-(((1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadecan-7-yl)oxy)-4-methoxy-6-methyloxan-3-yl) acetate, (3b,5b,7b)-3-((2-O-Acetyl-6-deoxy-3-O-methyl-a-L-glucopyranosyl)oxy)-14-hydroxy-7,8-epoxycard-20(22)-enolide, (3b,5b,7b)-3-[(2-O-Acetyl-6-deoxy-3-O-methyl-a-L-glucopyranosyl)oxy]-14-hydroxy-7,8-epoxycard-20(22)-enolide, (3beta,5beta,7beta)-3-((2-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-7,8-epoxycard-20(22)-enolide, 3beta-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-5beta,7beta-7,8-epoxycard-20(22)-enolide, SCHEMBL868300, 3-((2-O-Acetyl-6-deoxy-3-O-methyl-a-L-glucopranosyl)oxy)tanghinigenin, 3-((2-O-Acetyl-6-deoxy-3-O-methyl-I+--L-glucopranosyl)oxy)tanghinigenin, 3-b-O-(2'-O-Acetyl-a-L-thevetosyl)-14b-hydroxy-7,8-epoxy-5b-card-20(22)-enolide, CARD-20(22)-ENOLIDE, 3-((2-O-ACETYL-6-DEOXY-3-O-METHYL-ALPHA-L-GLUCOPYRANOSYL)OXY)-7,8-EPOXY-14-HYDROXY-, (3BETA,5BETA,7BETA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CC4CC423)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)C[C@H][C@@][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))O3)))))C))))))O[C@H][C@@H]6O))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-18-hydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H46O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CC4OC423)CO1 |
| Inchi Key | BTRWTSHCXGFFFL-NNYOWCKQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | tanghinin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC, C[C@@H]1O[C@@]1(C)C |
| Compound Name | Tanghinin |
| Exact Mass | 590.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 590.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H46O10/c1-16-25(35)26(37-5)27(40-17(2)33)28(39-16)41-20-6-9-29(3)19(13-20)14-23-32(42-23)22(29)8-10-30(4)21(7-11-31(30,32)36)18-12-24(34)38-15-18/h12,16,19-23,25-28,35-36H,6-11,13-15H2,1-5H3/t16-,19-,20-,21+,22+,23-,25-,26+,27-,28-,29-,30+,31+,32+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)OC(=O)C)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9788172360481