Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21751
- Core Entity Id
- 27363
- Source Entity Count
- 1
- Preferred Name
- Hydropiperoside
- Name En
- Pubchem Id
- 10350284
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(COC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
- Molecular Formula
- C39H40O17
- Molecular Weight
- 780.7320
- Inchikey
- VJVCHSAJVKCENR-QDCYMVOUSA-N
- Inchi
- InChI=1S/C39H40O17/c40-19-28-33(47)35(49)36(50)38(53-28)56-39(21-52-31(45)17-8-23-3-12-26(42)13-4-23)37(54-32(46)18-9-24-5-14-27(43)15-6-24)34(48)29(55-39)20-51-30(44)16-7-22-1-10-25(41)11-2-22/h1-18,28-29,33-38,40-43,47-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34-,35+,36-,37+,38-,39+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5141
- Num H Donors
- 8
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydropiperoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydropiperoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydropiperoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hydropiperoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3R,4S,5S)-3-Hydroxy-4-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)-5-((((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)methyl)-5-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxolan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
((2R,3R,4S,5S)-3-Hydroxy-4-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)-5-((((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)methyl)-5-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxolan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
((2R,3R,4S,5S)-3-hydroxy-4-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-5-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-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
Name
((2R,3R,4S,5S)-3-hydroxy-4-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-5-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-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
87611-93-6
Role
alias
Source
HERB_v2
Preferred
No
Name
87611-93-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL448091
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448091
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2R,3R,4S,5S)-3-Hydroxy-4-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)-5-((((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)methyl)-5-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxolan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid((2R,3R,4S,5S)-3-hydroxy-4-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-5-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-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-enoate87611-93-6CHEMBL448091
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029682
Npass
NPC28637
Tcmid
9736
Pub Chem
10350284
Tcmbank
TCMBANKIN040763
Etcm Ingredient
Hydropiperoside
Itcmdb Generated
ITX-INGREDIENT-74BADB4C4EC9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H40O17/c40-19-28-33(47)35(49)36(50)38(53-28)56-39(21-52-31(45)17-8-23-3-12-26(42)13-4-23)37(54-32(46)18-9-24-5-14-27(43)15-6-24)34(48)29(55-39)20-51-30(44)16-7-22-1-10-25(41)11-2-22/h1-18,28-29,33-38,40-43,47-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34-,35+,36-,37+,38-,39+/m1/s1
Mol Wt
780.7320000000005
Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(COC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
Mol Log P
0.5140999999999987
In Ch Ikey
VJVCHSAJVKCENR-QDCYMVOUSA-N
Mol2 Path
/TCM_database/2007_3d_all/09737.mol2
Reference
660, 3091
Num Hdonors
8
Drug Likeness
0.063
Num Hacceptors
17
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(COC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
Herb Alias Names
((2R,3R,4S,5S)-3-Hydroxy-4-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)-5-((((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)methyl)-5-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxolan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid((2R,3R,4S,5S)-3-hydroxy-4-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-5-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-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-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-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-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acidCHEMBL44809187611-93-6
Molecular Weight
780.230
Molecular Weight
780.7 g/mol
Molecular Formula
C39H40O17
Molecular Formula
C39H40O17
Molecular Formula
C39H40O17
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.063