Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31591
- Core Entity Id
- 38301
- Source Entity Count
- 1
- Preferred Name
- Raffinose
- Name En
- Pubchem Id
- 439242
- Smiles Canonical
- O([H])C([H])([H])[C@]1([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]3(O[C@]([H])(C([H])([H])O[H])[ C@@]([H])(O[H])[C@]3([H])O[H])C([H])([H])O[H])O2)O1
- Molecular Formula
- C18H32O16
- Molecular Weight
- 504.4380
- Inchikey
- MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
- Inchi
- InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
- Cas Id
- 17629-30-0
- Ob Score
- 11.7910
- Mol Logp
- -7.5714
- Num H Donors
- 11
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1460
- Polar Surface Area
- 269.0000
- Molecular Volume
- 308.0000
- Alogp
- -6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Raffinose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Raffinose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Raffinose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
raffinose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
raffinose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
泽泻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alisma orientalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
17629-30-0
Role
alias
Source
TCMBank
Preferred
No
Name
512-69-6
Role
alias
Source
TCMBank
Preferred
No
Name
512-69-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
512-69-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6G-alpha-D-galactosylsucrose
Role
alias
Source
HERB_v2
Preferred
No
Name
6G-alpha-D-galactosylsucrose
Role
alias
Source
itcmdb_public
Preferred
No
Name
6G-alpha-D-galactosylsucrose
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-014662
Role
alias
Source
TCMBank
Preferred
No
Name
C00492
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16634
Role
alias
Source
TCMBank
Preferred
No
Name
D-Raffinose
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypose
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypose
Role
alias
Source
TCMBank
Preferred
No
Name
Gossypose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melitose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melitose
Role
alias
Source
HERB_v2
Preferred
No
Name
Melitriose
Role
alias
Source
HERB_v2
Preferred
No
Name
Melitriose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melitriose, Raffinose
Role
alias
Source
TCMBank
Preferred
No
Name
O-alpha-D-Galactopyranosyl(1,6)-O-alpha-D-glucopyranosyl-(1,2)-beta-D-fructofuranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Raffinose
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16435154
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-D-Galp-(1->6)-alpha-D-Glcp-(12)-beta-D-Fruf
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl (1 to 6)-
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1>6)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-D-glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Fructofuranosyl-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
d-(+)-Raffinose
Role
alias
Source
itcmdb_public
Preferred
No
Name
rafinose
Role
alias
Source
itcmdb_public
Preferred
No
Name
rafinose
Role
alias
Source
HERB_v2
Preferred
No
Name
raflinose
Role
alias
Source
HERB_v2
Preferred
No
Name
raflinose
Role
alias
Source
itcmdb_public
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving 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
人参;干地黄;车前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN;GAN DI HUANG;CHE QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng;Adhesive Rehmannia Dried Root;Asiatic Plantain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
泽泻Alisma orientalis(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-tetrahydrofuranyl]oxy]-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-3,4,5-triol17629-30-0512-69-66G-alpha-D-galactosylsucroseAIDS-014662C00492CHEBI:16634D-RaffinoseGossyposeMelitoseMelitrioseMelitriose, RaffinoseO-alpha-D-Galactopyranosyl(1,6)-O-alpha-D-glucopyranosyl-(1,2)-beta-D-fructofuranosideSCHEMBL16435154alpha-D-Galp-(1->6)-alpha-D-Glcp-(12)-beta-D-Frufalpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl (1 to 6)-alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1>6)- (9CI)alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranosidealpha-D-glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-beta-D-Fructofuranosyl-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosidebeta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosided-(+)-Raffinoserafinoseraflinose4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal人参;干地黄;车前REN SHEN;GAN DI HUANG;CHE QIANGinseng;Adhesive Rehmannia Dried Root;Asiatic Plantain
Cross References
Trusted external identifiers retained for this final record.
Cas
17629-30-0512-69-6
Hit
C0690
Herb
HBIN041903
Npass
NPC34877
Tcmid
18511
Tcmsp
MOL000841
Sym Map
SMIT00078
Tcm Id
1381
Pub Chem
439242
Tcmbank
TCMBANKIN047089TCMBANKIN057072
Etcm Ingredient
raffinose
Itcmdb Generated
ITX-INGREDIENT-57267405A53AITX-INGREDIENT-F19D60FAF3F1
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients
Alog P
-6
In Ch I
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
Mol Wt
504.4380000000002
Cas Id
17629-30-0
Smiles
O([H])C([H])([H])[C@]1([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]3(O[C@]([H])(C([H])([H])O[H])[
C@@]([H])(O[H])[C@]3([H])O[H])C([H])([H])O[H])O2)O1
37 Flag
37
C Count
18
Mol Log P
-7.571399999999989
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
Ob Score
11.79111.79125411.79125414
Suppress
0
Tcm Name
泽泻
Tcm Name2
REN SHEN;GAN DI HUANG;CHE QIAN
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽泻/structure/raffinose.mol2
Reference
2660
Num Hdonors
11
Tcm Name En
Alisma orientalis
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
11
Drug Likeness
0.146
Num Hacceptors
16
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
Molecule Weight
504.5
Num H Acceptors
16
Canonical Smiles
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
Herb Alias Names
Melitose512-69-6D-RaffinoseGossyposed-(+)-RaffinoseMelitriose6G-alpha-D-galactosylsucroserafinoseraflinose
Molecular Weight
504.170
Molecular Volume
308
Molecular Weight
504
Molecule Formula
C18H32O16
Molecular Formula
C18H32O16
Molecular Formula
C18H32O16
Molecular Formula
C18H32O16
Num Rotatable Bonds
8
Num Rotatable Bonds
8
Molecular Polar Surface Area
269
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.146