Basic information
- CAS
4176-97-0- Standard SMILES
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O- InChIKey
GVRNTWSGBWPJGS-YSDSKTICSA-N- Molecular formula
- C20H30O4
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.21440943
Overview
14-Deoxyandrographolide is a diterpene lactone.
Names & identifiers
- Preferred name
- Deoxyandrographolide
- IUPAC
- 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
- English name
- 3-[2-[(1R,4aβ)-2-Methylene-5α-(hydroxymethyl)-5,8aα-dimethyl-6α-hydroxydecalin-1α-yl]ethyl]-2,5-dihydrofuran-2-one
- Molecular formula
- C20H30O4
- Molecular weight
- 334.45
Names & synonyms
14-deoxyandrographolide4176-97-0WLN91FAQ6ZNP-011179AD-04130-44-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-oneDTXSID809046382(5H)-Furanone, 3-(2-((1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-3-(2-((1R,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethyl)-2(5H)-furanone4-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl)-2H-furan-5-oneRefChem:919869DTXCID201333757
Show more names
AD 04130-414-DexocatenolideAndrographolide Impurity 8DEOXYANDROGRAPHOLIDE(RG) 10mg14-Deoxyandrographolide (Standard)14-Deoxyandrographolide, 10 mM in DMSO3-[2-[(1R,4aβ)-2-Methylene-5α-(hydroxymethyl)
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 566
Physicochemical properties
- Melting point
- 176 · 176-178℃
- Boiling point
- 509.5 · 509.5±50.0 °C(Predicted)
- Density
- 1.15 · 1.15
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Acetonitrile: soluble
- form
- A solid
- pka
- 14.89 · 14.89±0.70(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1
- InChIKey
- GVRNTWSGBWPJGS-YSDSKTICSA-N
- SMILES
- O1CC=C(CC[C@H]2[C@@]3(C)[C@@]([H])([C@@](CO)(C)[C@H](O)CC3)CCC2=C)C1=O
- FDA UNII
- 91 FAQ6Z · WLN91FAQ6Z
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- Storage Class
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses14-Deoxyandrographolide is an Ayurvedic herb Kalmegh (Andrographis paniculata) that is used to fight against respiratory viral infections.
Suppliers95 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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