IngredientID 8009

6'-sinapoylspinosin

C39H42O19

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8009
Core Entity Id: 12077
Source Entity Count: 1
Preferred Name: 6'-sinapoylspinosin
Name En
Pubchem Id: 101616450
Smiles Canonical: COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O
Molecular Formula: C39H42O19
Molecular Weight: 800.7630
Inchikey: BFWPTYMTWQBGHH-HBUIBRSASA-N
Inchi: InChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+/t25-,26-,31-,32-,34+,35+,36-,37+,38-,39+/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O
Cas Id
Ob Score: 6.8850
Mol Logp: -0.1743
Num H Donors: 8
Num H Acceptors: 18
Num Rotatable Bonds: 12
Drug Likeness: 0.0680
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

6""' -Sinapoylspinosin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

6'''''-sinapoylspinosin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6'''''-sinapoylspinosin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6'''-Sinapoylspinosin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

6'-Sinapoylspinosin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6'-sinapoylspinosin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

酸枣仁

Role

TCM_name

Source

TCMBank

Preferred

Name

酸枣仁;大枣

Role

TCM_name

Source

TCMBank

Preferred

Name

SUAN ZAO REN

Role

TCM_name2

Source

TCMBank

Preferred

Name

SUAN ZAO REN;DA ZAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spine Date Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Spine Date Seed ;Chinese Date

Role

TCM_name_en

Source

TCMBank

Preferred

Name

6' -Sinapoylspinosin

Role

alias

Source

TCMBank

Preferred

Name

AC1NT0EY

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

6""' -Sinapoylspinosin6'''''-sinapoylspinosin6'''-Sinapoylspinosin酸枣仁酸枣仁;大枣SUAN ZAO RENSUAN ZAO REN;DA ZAOSpine Date SeedSpine Date Seed ;Chinese Date6' -SinapoylspinosinAC1NT0EY[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN012821HBIN012822HBIN012823

Npass

NPC203171NPC291375

Tcmid

1990525289

Tcmsp

MOL001548MOL013039

Sym Map

SMIT01216SMIT13744SMIT18822SMIT21789SMIT21794

Pub Chem

1016164505321319

Tcmbank

TCMBANKIN017124TCMBANKIN038503TCMBANKIN057250TCMBANKIN061749

Etcm Ingredient

"6""' -Sinapoylspinosin"6' -Sinapoylspinosin6'''-Sinapoylspinosin

Itcmdb Generated

ITX-INGREDIENT-0CE4D0B8384DITX-INGREDIENT-1291FE336326ITX-INGREDIENT-6DCCD2E3D531ITX-INGREDIENT-78023573ECC0ITX-INGREDIENT-7C5D7826FC60ITX-INGREDIENT-AA41173B16CFITX-INGREDIENT-BCE8E3AE547C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+/t25-,26-,31-,32-,34+,35+,36-,37+,38-,39+/m1/s1InChI=1S/C39H44O18/c1-50-24-14-25-20(22(42)13-23(54-25)18-5-7-19(41)8-6-18)12-21(24)37-38(35(48)32(45)28(15-40)55-37)57-39-36(49)34(47)33(46)29(56-39)16-53-30(43)9-4-17-10-26(51-2)31(44)27(11-17)52-3/h4-11,13-14,21,28-29,32-41,44-49H,12,15-16H2,1-3H3/b9-4+/t21?,28-,29-,32-,33-,34+,35+,36-,37+,38-,39+/m1/s1

Mol Wt

800.7630000000005814.7460000000005

Smiles

COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)Oc1(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]3([H])[C@]4([H])C(OC([H])([H])[H])=C([H])C( OC(c5c([H])c([H])c(O[H])c([H])c5[H])=C([H])C6=O)=C6C4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])c(OC([H])([H])[H])c1O[H]

Mol Log P

-0.17429999999999870.2059999999999985

Version

v1v1,v2v2

In Ch Ikey

BFWPTYMTWQBGHH-HBUIBRSASA-NCWJDZOMEXBVUKZ-IPMPBZIISA-N

Ob Score

6.8856.8853976.885397222

Suppress

Tcm Name

酸枣仁酸枣仁;大枣

Tcm Name2

SUAN ZAO RENSUAN ZAO REN;DA ZAO

Mol2 Path

/TCM_database/2003_3d_all/7732.mol2/TCM_database/2007_3d_all/19921.mol2

Reference

Num Hdonors

Tcm Name En

Spine Date Seed ;Chinese DateSpine Date Seed

Drug Likeness

0.0680.087

Num Hacceptors

1819

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)OCOC1=CC2=C(CC1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C(=C5)OC)O)OC)O)O)O)C(=O)C=C(O2)C6=CC=C(C=C6)O

Molecule Weight

800.83

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)OCOC1=CC2=C(CC1C3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C(=C5)OC)O)OC)O)O)O)C(=O)C=C(O2)C6=CC=C(C=C6)O

Molecular Weight

800.250816.250

Molecular Weight

800.83

Molecule Formula

C39H44O19

Molecular Formula

C39H44O18C39H44O19

Molecular Formula

C39H44O18C39H44O19

Molecular Formula

C39H42O19C39H44O18

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0240.978

Quantitative Estimate Of Drug Likeness（Qed）

0.0800.086