Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24191
- Core Entity Id
- 30074
- Source Entity Count
- 1
- Preferred Name
- Lapathoside,a
- Name En
- Pubchem Id
- 10011201
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)O)O
- Molecular Formula
- C50H50O21
- Molecular Weight
- 986.9290
- Inchikey
- CYVTUSSATYABLE-CBLZDQSNSA-N
- Inchi
- InChI=1S/C50H50O21/c1-63-36-23-30(7-17-34(36)53)11-20-41(56)65-25-38-44(59)46(61)47(62)49(68-38)71-50(27-67-42(57)21-12-31-8-18-35(54)37(24-31)64-2)48(69-43(58)22-10-29-5-15-33(52)16-6-29)45(60)39(70-50)26-66-40(55)19-9-28-3-13-32(51)14-4-28/h3-24,38-39,44-49,51-54,59-62H,25-27H2,1-2H3/b19-9+,20-11+,21-12+,22-10+/t38-,39-,44-,45-,46+,47-,48+,49-,50+/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@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O
- Cas Id
- Ob Score
- 3.0300
- Mol Logp
- 2.5012
- Num H Donors
- 8
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0380
- Polar Surface Area
- 313.0000
- Molecular Volume
- 626.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lapathoside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lapathoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lapathoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lapathoside,A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lapathoside,a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lapathoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鱼蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dockleaved Knotweed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
373646-49-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
373646-49-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503003
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503003
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5S)-3-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5S)-3-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Lapathoside A鱼蓼YU LIAODockleaved Knotweed373646-49-2CHEMBL503003[(2R,3R,4S,5S)-3-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032649HBIN032650
Npass
NPC125823
Tcmid
12500
Tcmsp
MOL007292
Sym Map
SMIT08758SMIT25017
Pub Chem
10011201
Tcmbank
TCMBANKIN011395TCMBANKIN039020
Etcm Ingredient
lapathoside Alapathoside,a
Itcmdb Generated
ITX-INGREDIENT-3AFB0088F27BITX-INGREDIENT-ADC83EB69182ITX-INGREDIENT-DF5D2B20758B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
5
In Ch I
InChI=1S/C50H50O21/c1-63-36-23-30(7-17-34(36)53)11-20-41(56)65-25-38-44(59)46(61)47(62)49(68-38)71-50(27-67-42(57)21-12-31-8-18-35(54)37(24-31)64-2)48(69-43(58)22-10-29-5-15-33(52)16-6-29)45(60)39(70-50)26-66-40(55)19-9-28-3-13-32(51)14-4-28/h3-24,38-39,44-49,51-54,59-62H,25-27H2,1-2H3/b19-9+,20-11+,21-12+,22-10+/t38-,39-,44-,45-,46+,47-,48+,49-,50+/m1/s1
Mol Wt
986.9290000000007
37 Flag
37
C Count
50
Mol Log P
2.501200000000003
N Count
0
O Count
21
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
CYVTUSSATYABLE-CBLZDQSNSA-N
Ob Score
3.0299956153.0299963.03
Suppress
0
Tcm Name
鱼蓼
Tcm Name2
YU LIAO
Mol2 Path
/TCM_database/2007_3d_all/12505.mol2
Reference
3091
Num Hdonors
8
Tcm Name En
Dockleaved Knotweed
Num H Donors
8
Drug Likeness
0.038
Num Hacceptors
21
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@]3([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O
Molecule Weight
987.0
Num H Acceptors
21
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)O)O
Herb Alias Names
[(2R,3R,4S,5S)-3-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate((2R,3R,4S,5S)-3-hydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-4-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoateCHEMBL503003373646-49-2
Molecular Weight
986.280
Molecular Volume
626
Molecular Weight
986.9 g/mol987
Molecular Formula
C50H50O21
Molecular Formula
C50H50O21
Num Rotatable Bonds
19
Num Rotatable Bonds
23
Molecular Polar Surface Area
313
Fda Maximum Daily Dose (Fdamdd)
0.4730.509
Quantitative Estimate Of Drug Likeness（Qed）
0.038