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: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23748
- Core Entity Id
- 29582
- Source Entity Count
- 1
- Preferred Name
- Kelampayoside a
- Name En
- Pubchem Id
- 10552637
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
- Molecular Formula
- C20H30O13
- Molecular Weight
- 478.4470
- Inchikey
- CKGKQISENBKOCA-FHXQZXMCSA-N
- Inchi
- InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
- Cas Id
- 87562-76-3
- Ob Score
- Mol Logp
- -2.6440
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kelampayoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kelampayoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kelampayoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kelampayoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
87562-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
87562-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761948
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761948
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68963
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68963
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1923077
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1923077
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-74746
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-74746
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101317142
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101317142
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9123
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9123
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27137315
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27137315
Role
alias
Source
HERB_v2
Preferred
No
Name
kelampayoside a
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,6-Trimethoxyphenyl 1-O-β-D-apiofuranosyl-(1→6)-β-Dglucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5-trimethoxyphenyl 1-o-β-d-apiofuranosyl(1→6)-β-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol87562-76-3AKOS040761948CHEBI:68963CHEMBL1923077DA-74746DTXSID101317142FS-9123Q271373152,4,6-Trimethoxyphenyl 1-O-β-D-apiofuranosyl-(1→6)-β-Dglucopyranoside3,4,5-trimethoxyphenyl 1-o-β-d-apiofuranosyl(1→6)-β-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
87562-76-3
Herb
HBIN032128HBIN004251HBIN007304
Npass
NPC171533
Tcmid
219062190732464
Sym Map
SMIT18035SMIT24928
Tcm Id
3191
Pub Chem
10552637
Tcmbank
TCMBANKIN008910TCMBANKIN011948TCMBANKIN061791
Itcmdb Generated
ITX-INGREDIENT-2E4B6DD2741BITX-INGREDIENT-4862034942F6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1
Mol Wt
478.4470000000002
Cas Id
87562-76-3
Smiles
COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Mol Log P
-2.643999999999997
Version
v2
In Ch Ikey
CKGKQISENBKOCA-FHXQZXMCSA-N
Suppress
0
Tcm Name
细叶水团花
Tcm Name2
XI YE SHUI TUAN HUA
Mol2 Path
/TCM_database/2007_3d_all/21922.mol2
Reference
797
Num Hdonors
6
Tcm Name En
Thinleaf Adina
Drug Likeness
0.216
Num Hacceptors
13
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O
Herb Alias Names
87562-76-3CHEBI:68963(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triolCHEMBL1923077DTXSID101317142AKOS040761948FS-9123DA-74746Q27137315
Molecular Weight
478.44
Molecular Formula
C20H30O13
Molecular Formula
C20H30O13
Num Rotatable Bonds
9