ITCMDBv1
IngredientID 19659

Galloylpaeoniflorin

C30H32O15

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 7Ingredient: 1Target: 3Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19659
Core Entity Id
25033
Source Entity Count
1
Preferred Name
Galloylpaeoniflorin
Name En
Pubchem Id
101604718
Smiles Canonical
C([H])([H])([H])[C@]12[C@](O[C@]3([H])O[C@]([H])(C([H])([H])OC(c4c([H])c(O[H])c(O[H])c(O[H])c4[H])=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])([C@](C([H])([H])OC(c5c([H])c([H])c([H])c([H])c5[H]) =O)([C@@]([H])(O6)O1)[C@]7([H])[C@@]6(O[H])C2([H])[H])C7([H])[H]
Molecular Formula
C30H32O15
Molecular Weight
632.5710
Inchikey
KLFIUQCKSSAFFU-CNGNLZJNSA-N
Inchi
InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
Cas Id
122965-41-7
Ob Score
3.0280
Mol Logp
-0.3760
Num H Donors
7
Num H Acceptors
15
Num Rotatable Bonds
8
Drug Likeness
0.1450
Polar Surface Area
231.0000
Molecular Volume
383.0000
Alogp
0.0000

Names

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

Name
Galloylpaeoniflorine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Galloyl paeoniflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Galloylpaeoniflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Galloylpaeoniflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Galloylpaeoniflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Galloylpaeoniflorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Galloylpaeoniflorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Galloylpaeoniflorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
galloylpaeoniflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
galloylpaeoniflorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
galloylpaeoniflorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Poria cocos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
122965-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
122965-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760134
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760134
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50378695
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1077642
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-0032180
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032180
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N5048
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N5048
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-30868
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-30868
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
galloylpaeoniflorin
Role
alias
Source
SymMap_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
6'-O-galloylpaeoniflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
赤芍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia lactiflora
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Paeoniae Rubra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

GalloylpaeoniflorineGalloyl paeoniflorin枳壳茯苓Poria cocosZHI KE122965-41-7AKOS040760134BDBM50378695CHEMBL1077642CS-0032180HY-N5048MS-30868[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate4.利水渗湿药(27-27)5.理气药(22-22)dampness-resolving medicinalqi-regulating medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal6'-O-galloylpaeoniflorin赤芍Paeonia lactifloraRadix Paeoniae Rubra2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
122965-41-7
Herb
HBIN027064HBIN027065
Npass
NPC80360
Tcmid
23564
Tcmsp
MOL001932MOL007023
Sym Map
SMIT00131SMIT00339
Tcm Id
1062310624200644211
Pub Chem
10160471812216931713811386546882879494717
Tcmbank
TCMBANKIN002411TCMBANKIN039374TCMBANKIN060074TCMBANKIN050005
Etcm Ingredient
Galloyl paeonifloringalloylpaeonifloringalloylpaeoniflorine6'-O-galloylpaeoniflorin
Itcmdb Generated
ITX-INGREDIENT-53E0A8E3D337ITX-INGREDIENT-584524EEDC07ITX-INGREDIENT-769C46F419D7ITX-INGREDIENT-7B05CEC09071ITX-INGREDIENT-8C0FBC5ADE1BITX-INGREDIENT-19295505E84AITX-INGREDIENT-8731E0519290

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17?,18-,20?,21?,22?,25?,26+,27-,28-,29+,30-/m0/s1
Mol Wt
632.5710000000007
Cas Id
122965-41-7
Smiles
C([H])([H])([H])[C@]12[C@](O[C@]3([H])O[C@]([H])(C([H])([H])OC(c4c([H])c(O[H])c(O[H])c(O[H])c4[H])=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])([C@](C([H])([H])OC(c5c([H])c([H])c([H])c([H])c5[H]) =O)([C@@]([H])(O6)O1)[C@]7([H])[C@@]6(O[H])C2([H])[H])C7([H])[H]CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)Oc1([H])c([H])c([H])c(C(OC([H])([H])[C@]([C@@]([H])(O2)O3)([C@@](O[H])([C@]24O[H])C5([H])[H])[C@@]5(O[C@@]([H])(C([H])([H])[C@]([H])(C([H])([H])C(=O)c6c([H])c(O[H])c(O[H])c(O[H])c6[H])[C@@]7([H])O[H])[ C@]([H])(O[H])[C@@]7([H])O[H])[C@]3(C([H])([H])[H])C4([H])[H])=O)c([H])c1[H]
37 Flag
37
C Count
3031
Mol Log P
-0.3760000000000008
N Count
0
O Count
1415
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KLFIUQCKSSAFFU-CNGNLZJNSA-NKLFIUQCKSSAFFU-QHOIGUMUSA-N
Ob Score
3.0283.0284193.028419263
Suppress
0
Tcm Name
枳壳茯苓
Tcm Name2
Paeonia lactiflora
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/galloylpaeoniflorine.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/galloylpaeoniflorin.mol2
Num Hdonors
7
Tcm Name En
Poria cocosZHI KE
Level1 Name
4.利水渗湿药(27-27)5.理气药(22-22)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
78
Drug Likeness
0.145
Num Hacceptors
15
Level1 Name En
dampness-resolving medicinalqi-regulating medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)OC[C@]12C[C@@]3([C@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
Molecule Weight
632.62
Num H Acceptors
1415
Canonical Smiles
CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
Herb Alias Names
122965-41-7HY-N5048AKOS040760134MS-30868CS-0032180[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular Weight
632.170
Molecular Volume
383394
Molecular Weight
631632.57633
Molecule Formula
C30H32O15
Molecular Formula
C30H32O15
Molecular Formula
C30H32O15C31H34O14
Molecular Formula
C30H32O15
Num Rotatable Bonds
8
Num Rotatable Bonds
109
Molecular Polar Surface Area
231233
Fda Maximum Daily Dose (Fdamdd)
0.0120.0190.094
Quantitative Estimate Of Drug Likeness（Qed）
0.145