ITCMDBv1
IngredientID 7599

6'''-feruloylspinosin

C38H40O18

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7599
Core Entity Id
11629
Source Entity Count
1
Preferred Name
6'''-feruloylspinosin
Name En
Pubchem Id
131752193
Smiles Canonical
[C@@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]2([H])c3c(OC([H])([H])[H])c([H])c(OC(c4c([H])c([H])c(O[H])c([H])c4[H])=C([H])C5=O)c5c3O[H])[C@]([H])(O[H])[C@]([H] )(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c6c([H])c([H])c(O[H])c(OC([H])([H])[H])c6[H])O1
Molecular Formula
C38H40O18
Molecular Weight
784.7200
Inchikey
WZAXZHIVHPRTIU-IHIXZLSHSA-N
Inchi
InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)/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)O
Cas Id
Ob Score
Mol Logp
0.1974
Num H Donors
9
Num H Acceptors
18
Num Rotatable Bonds
11
Drug Likeness
0.0730
Polar Surface Area
281.0000
Molecular Volume
493.0000
Alogp
1.0000

Names

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

Name
6'''-Feruloylspinosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6'''-Feruloylspinosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6'''-feruloylspinosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6'''-feruloylspinosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6'''-feruloylspinosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ziziphus jujuba Mill.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6-((4,5-dihydroxy-2-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl)-6-(hydroxymethyl)oxan-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Feruloylspinosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Feruloylspinosin
Role
alias
Source
HERB_v2
Preferred
No
Name
77690-92-7
Role
alias
Source
HERB_v2
Preferred
No
Name
77690-92-7
Role
alias
Source
TCMBank
Preferred
No
Name
77690-92-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

大枣Ziziphus jujuba Mill.(6-((4,5-dihydroxy-2-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl)-6-(hydroxymethyl)oxan-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid6-Feruloylspinosin77690-92-7[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012343
Tcmid
7786
Sym Map
SMIT15397
Pub Chem
1317521931381079322159735373157747
Tcmbank
TCMBANKIN049927
Etcm Ingredient
6'''-Feruloylspinosin
Itcmdb Generated
ITX-INGREDIENT-EABCCF17334B

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
Alog P
1
In Ch I
InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1
Mol Wt
784.7200000000006
Smiles
[C@@]1([H])(O[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@]2([H])c3c(OC([H])([H])[H])c([H])c(OC(c4c([H])c([H])c(O[H])c([H])c4[H])=C([H])C5=O)c5c3O[H])[C@]([H])(O[H])[C@]([H] )(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c6c([H])c([H])c(O[H])c(OC([H])([H])[H])c6[H])O1
37 Flag
37
C Count
38
Mol Log P
0.1973999999999988
N Count
0
O Count
18
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
WZAXZHIVHPRTIU-IHIXZLSHSA-N
Suppress
0
Tcm Name
大枣
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/大枣/structure/3D/6'''-feruloylspinosin.mol2
Num Hdonors
9
Tcm Name En
Ziziphus jujuba Mill.
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
9
Drug Likeness
0.073
Num Hacceptors
18
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
COC1=C(C=CC(=C1)/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)O
Num H Acceptors
18
Canonical Smiles
COC1=C(C=CC(=C1)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)O
Herb Alias Names
77690-92-76-Feruloylspinosin6?-Feruloylspinosin6''-Feruloylspinosin[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate((2R,3S,4S,5R,6S)-6-((2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl)-6-(hydroxymethyl)oxan-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate(6-((4,5-dihydroxy-2-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl)-6-(hydroxymethyl)oxan-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid6"-Feruloylspinosin
Molecular Weight
784.220
Molecular Volume
493
Molecular Weight
785
Molecule Formula
C38H40O18
Molecular Formula
C38H40O18
Molecular Formula
C38H40O18
Molecular Formula
C38H40O18
Num Rotatable Bonds
11
Num Rotatable Bonds
12
Molecular Polar Surface Area
281
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.073