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
- 28938
- Core Entity Id
- 35351
- Source Entity Count
- 1
- Preferred Name
- Pagoside
- Name En
- Pubchem Id
- 45783209
- Smiles Canonical
- CC1=C(C(=CCOC2C(C(C(C(O2)CO)O)O)O)C(C1)OC(=O)C=CC3=CC=C(C=C3)O)C(=O)O
- Molecular Formula
- C24H28O11
- Molecular Weight
- 492.4770
- Inchikey
- CBJNLOVRAFQEQH-VUIINJGZSA-N
- Inchi
- InChI=1S/C24H28O11/c1-12-10-16(34-18(27)7-4-13-2-5-14(26)6-3-13)15(19(12)23(31)32)8-9-33-24-22(30)21(29)20(28)17(11-25)35-24/h2-8,16-17,20-22,24-26,28-30H,9-11H2,1H3,(H,31,32)/b7-4+,15-8-/t16?,17-,20-,21+,22-,24-/m1/s1
- Isomeric Smiles
- CC1=C(/C(=C\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(C1)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1351
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pagoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pagoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pagoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pagoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
668420-44-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
668420-44-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734550
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734550
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182054
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182054
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385076-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385076-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385076-01_C24H28O11_(5E)-5-[2-(beta-D-Glucopyranosyloxy)ethylidene]-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-2-methyl-1-cyclopentene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385076-01_C24H28O11_(5E)-5-[2-(beta-D-Glucopyranosyloxy)ethylidene]-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-2-methyl-1-cyclopentene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid668420-44-8AKOS040734550CHEBI:182054NCGC00385076-01NCGC00385076-01_C24H28O11_(5E)-5-[2-(beta-D-Glucopyranosyloxy)ethylidene]-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-2-methyl-1-cyclopentene-1-carboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038631
Tcmid
16525
Pub Chem
45783209
Tcmbank
TCMBANKIN048973
Etcm Ingredient
Pagoside
Itcmdb Generated
ITX-INGREDIENT-99389F9B9FC7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H28O11/c1-12-10-16(34-18(27)7-4-13-2-5-14(26)6-3-13)15(19(12)23(31)32)8-9-33-24-22(30)21(29)20(28)17(11-25)35-24/h2-8,16-17,20-22,24-26,28-30H,9-11H2,1H3,(H,31,32)/b7-4+,15-8-/t16?,17-,20-,21+,22-,24-/m1/s1
Mol Wt
492.4770000000003
Smiles
CC1=C(C(=CCOC2C(C(C(C(O2)CO)O)O)O)C(C1)OC(=O)C=CC3=CC=C(C=C3)O)C(=O)O
Mol Log P
-0.1351000000000007
In Ch Ikey
CBJNLOVRAFQEQH-VUIINJGZSA-N
Mol2 Path
/TCM_database/2007_3d_all/16536.mol2
Reference
5458
Num Hdonors
6
Drug Likeness
0.21
Num Hacceptors
10
Isomeric Smiles
CC1=C(/C(=C\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(C1)OC(=O)/C=C/C3=CC=C(C=C3)O)C(=O)O
Canonical Smiles
CC1=C(C(=CCOC2C(C(C(C(O2)CO)O)O)O)C(C1)OC(=O)C=CC3=CC=C(C=C3)O)C(=O)O
Herb Alias Names
668420-44-8(5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acidCHEBI:182054AKOS040734550NCGC00385076-01NCGC00385076-01_C24H28O11_(5E)-5-[2-(beta-D-Glucopyranosyloxy)ethylidene]-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-2-methyl-1-cyclopentene-1-carboxylic acid
Molecular Weight
492.160
Molecular Weight
492.5 g/mol
Molecular Formula
C24H28O11
Molecular Formula
C24H28O11
Molecular Formula
C24H28O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.782
Quantitative Estimate Of Drug Likeness（Qed）
0.210