Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24193
- Core Entity Id
- 30076
- Source Entity Count
- 1
- Preferred Name
- Lapathoside c
- Name En
- Pubchem Id
- 11061786
- 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)CO)O)O)O)O
- Molecular Formula
- C40H42O18
- Molecular Weight
- 810.7580
- Inchikey
- WYNKDHNSWBVRAM-QVHYGTEESA-N
- Inchi
- InChI=1S/C40H42O18/c1-52-28-18-24(6-14-27(28)44)9-16-32(46)53-19-29-34(48)36(50)37(51)39(55-29)58-40(21-41)38(56-33(47)17-8-23-4-12-26(43)13-5-23)35(49)30(57-40)20-54-31(45)15-7-22-2-10-25(42)11-3-22/h2-18,29-30,34-39,41-44,48-51H,19-21H2,1H3/b15-7+,16-9+,17-8+/t29-,30-,34-,35-,36+,37-,38+,39-,40+/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)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5227
- Num H Donors
- 8
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lapathoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lapathoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lapathoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
373646-83-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
373646-83-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510277
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510277
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-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-(hydroxymethyl)-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.
373646-83-4CHEMBL510277[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-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
HBIN032652
Npass
NPC300262
Tcmid
12502
Pub Chem
11061786
Tcmbank
TCMBANKIN044620
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H42O18/c1-52-28-18-24(6-14-27(28)44)9-16-32(46)53-19-29-34(48)36(50)37(51)39(55-29)58-40(21-41)38(56-33(47)17-8-23-4-12-26(43)13-5-23)35(49)30(57-40)20-54-31(45)15-7-22-2-10-25(42)11-3-22/h2-18,29-30,34-39,41-44,48-51H,19-21H2,1H3/b15-7+,16-9+,17-8+/t29-,30-,34-,35-,36+,37-,38+,39-,40+/m1/s1
Mol Wt
810.7580000000007
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)CO)O)O)O)O
Mol Log P
0.522699999999999
In Ch Ikey
WYNKDHNSWBVRAM-QVHYGTEESA-N
Mol2 Path
/TCM_database/2007_3d_all/12507.mol2
Reference
3091
Num Hdonors
8
Drug Likeness
0.059
Num Hacceptors
18
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)CO)O)O)O)O
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)CO)O)O)O)O
Herb Alias Names
[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-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-(hydroxymethyl)-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-enoateCHEMBL510277373646-83-4
Molecular Weight
810.7 g/mol
Molecular Formula
C40H42O18
Molecular Formula
C40H42O18
Num Rotatable Bonds
15