Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 5Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19376
- Core Entity Id
- 24717
- Source Entity Count
- 1
- Preferred Name
- Forsythoside,b
- Name En
- Pubchem Id
- 23928102
- Smiles Canonical
- [C@@]1([H])(C([H])([H])O[C@]([H])(OC([H])([H])[C@@]2(C([H])([H])O[H])O[H])[C@]2([H])O[H])O[C@@]([H])(OC([H])([H])C([H])([H])c3c([H])c(O[H])c(O[H])c([H])c3[H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(O[C@@ ]4([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c(O[H])c5[H])c5[H]
- Molecular Formula
- C34H44O19
- Molecular Weight
- 756.7070
- Inchikey
- JMBINOWGIHWPJI-UNSOMVRXSA-N
- Inchi
- InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
- Cas Id
- 81525-13-5
- Ob Score
- 3.3030
- Mol Logp
- -2.5510
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0570
- Polar Surface Area
- 304.0000
- Molecular Volume
- 467.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Forsythoside,B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Forsythoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Forsythoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Forsythoside,b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
forsythoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
forsythoside,b
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
棕盔糙苏;欧夏至草;紫花冠毛蕊花*;连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZONG KUI CAO SU;OU XIA ZHI CAO;ZI HUA GUAN MAO RUI HUA;LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Hoarhound;Purplered-corolla Mullein*;Weeping Forsythia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2R,3R,4R,5R,6R)-2-(((2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-4-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-3)]-beta-D-glucopyranoside 4-[3-(3,4-Dihydroxyphenyl)-2-propenoate], (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-3)]-beta-D-glucopyranoside 4-[3-(3,4-Dihydroxyphenyl)-2-propenoate], (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
81525-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
81525-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50377907
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL393292
Role
alias
Source
TCMBank
Preferred
No
Name
Forsythoside-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
ForsythosideB
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-2-[[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
forsythoside b
Role
alias
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Forsythoside B棕盔糙苏;欧夏至草;紫花冠毛蕊花*;连翘连翘ZONG KUI CAO SU;OU XIA ZHI CAO;ZI HUA GUAN MAO RUI HUA;LIAN QIAOCommon Hoarhound;Purplered-corolla Mullein*;Weeping ForsythiaForsythia suspense((2R,3R,4R,5R,6R)-2-(((2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-4-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate2-(3,4-Dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-3)]-beta-D-glucopyranoside 4-[3-(3,4-Dihydroxyphenyl)-2-propenoate], (E)-81525-13-5BDBM50377907CHEMBL393292Forsythoside-BForsythosideB[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-2-[[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
81525-13-5
Herb
HBIN026701HBIN026702
Npass
NPC23845
Tcmid
7924
Tcmsp
MOL003363MOL006683
Sym Map
SMIT05446SMIT08255SMIT15411
Tcm Id
4321
Pub Chem
23928102
Tcmbank
TCMBANKIN000585TCMBANKIN038722TCMBANKIN050993
Etcm Ingredient
Forsythoside Bforsythoside,b
Itcmdb Generated
ITX-INGREDIENT-65D6D2135A18ITX-INGREDIENT-BFB0C9C5541BITX-INGREDIENT-CC74226D4FCA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1
Mol Wt
756.7070000000006
Smiles
[C@@]1([H])(C([H])([H])O[C@]([H])(OC([H])([H])[C@@]2(C([H])([H])O[H])O[H])[C@]2([H])O[H])O[C@@]([H])(OC([H])([H])C([H])([H])c3c([H])c(O[H])c(O[H])c([H])c3[H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(O[C@@
]4([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c(O[H])c5[H])c5[H]c1(O[H])c([H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(O[H])[C@@](O[H])(C([H])([H])O[H])C([H])([H])O3)O[C@@]([H])(OC([H])([H])C([H])([H])c4c([H])c(O[H])c(O[H]
)c([H])c4[H])[C@]([H])(O[H])[C@@]2([H])O[C@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])C([H])([H])[H])O5)c([H])c1O[H]
37 Flag
37
C Count
34
Mol Log P
-2.550999999999998
N Count
0
O Count
19
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
JMBINOWGIHWPJI-UNSOMVRXSA-N
Ob Score
3.3033.3032466263.303247
Suppress
01
Tcm Name
棕盔糙苏;欧夏至草;紫花冠毛蕊花*;连翘连翘
Tcm Name2
ZONG KUI CAO SU;OU XIA ZHI CAO;ZI HUA GUAN MAO RUI HUA;LIAN QIAO
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/forsythoside B.mol2/TCM_database/2003_3d_all/3128.mol2
Reference
2, 5009, 5370, 5449
Num Hdonors
11
Tcm Name En
Common Hoarhound;Purplered-corolla Mullein*;Weeping ForsythiaForsythia suspense
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
11
Drug Likeness
0.057
Num Hacceptors
19
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Molecule Weight
756.78
Num H Acceptors
19
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Herb Alias Names
81525-13-5[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylateForsythosideBForsythoside-B((2R,3R,4R,5R,6R)-2-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate((2R,3R,4R,5R,6R)-2-(((2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-4-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-2-[[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate2-(3,4-Dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-3)]-beta-D-glucopyranoside 4-[3-(3,4-Dihydroxyphenyl)-2-propenoate], (E)-
Molecular Weight
756.250
Molecular Volume
467
Molecular Weight
756.7757
Molecule Formula
C34H44O19
Molecular Formula
C34H44O19
Molecular Formula
C34H44O19
Molecular Formula
C34H44O19
Num Rotatable Bonds
13
Link Ingredient Id
5446.0
Num Rotatable Bonds
14
Molecular Polar Surface Area
304
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.057