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
- 24194
- Core Entity Id
- 30077
- Source Entity Count
- 1
- Preferred Name
- Lapathoside d
- Name En
- Pubchem Id
- 10077800
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O)O
- Molecular Formula
- C30H34O15
- Molecular Weight
- 634.5870
- Inchikey
- BZSLWPMWZXMHEW-JSCCKXNGSA-N
- Inchi
- InChI=1S/C30H34O15/c31-13-20-24(37)26(39)27(40)29(42-20)45-30(15-32)28(43-23(36)12-6-17-3-9-19(34)10-4-17)25(38)21(44-30)14-41-22(35)11-5-16-1-7-18(33)8-2-16/h1-12,20-21,24-29,31-34,37-40H,13-15H2/b11-5+,12-6+/t20-,21-,24-,25-,26+,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4558
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lapathoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lapathoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lapathoside d
Role
preferred
Source
TCMBank
Preferred
Yes
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-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
373646-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
373646-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508200
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508200
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14798233
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14798233
Role
alias
Source
itcmdb_public
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-(hydroxymethyl)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.
((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-(hydroxymethyl)oxan-2-yl)oxyoxolan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate373646-84-5CHEMBL508200SCHEMBL14798233[(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-(hydroxymethyl)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
HBIN032653
Npass
NPC225307
Tcmid
12503
Pub Chem
10077800
Tcmbank
TCMBANKIN039893
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H34O15/c31-13-20-24(37)26(39)27(40)29(42-20)45-30(15-32)28(43-23(36)12-6-17-3-9-19(34)10-4-17)25(38)21(44-30)14-41-22(35)11-5-16-1-7-18(33)8-2-16/h1-12,20-21,24-29,31-34,37-40H,13-15H2/b11-5+,12-6+/t20-,21-,24-,25-,26+,27-,28+,29-,30+/m1/s1
Mol Wt
634.5870000000003
Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O)O
Mol Log P
-1.4558
In Ch Ikey
BZSLWPMWZXMHEW-JSCCKXNGSA-N
Mol2 Path
/TCM_database/2007_3d_all/12508.mol2
Reference
3091
Num Hdonors
8
Drug Likeness
0.104
Num Hacceptors
15
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)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-(hydroxymethyl)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-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoateCHEMBL508200SCHEMBL14798233373646-84-5
Molecular Weight
634.6 g/mol
Molecular Formula
C30H34O15
Molecular Formula
C30H34O15
Num Rotatable Bonds
11