Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31661
- Core Entity Id
- 38380
- Source Entity Count
- 1
- Preferred Name
- Regaloside a
- Name En
- Pubchem Id
- 5459131
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O
- Molecular Formula
- C18H24O10
- Molecular Weight
- 400.3800
- Inchikey
- PADHSFRQMFRWLS-MUWVXHEGSA-N
- Inchi
- InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O
- Cas Id
- 114420-66-5
- Ob Score
- 11.3849
- Mol Logp
- -1.8740
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Regaloside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Regaloside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Regaloside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Regaloside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
regaloside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
卷丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUAN DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tiger Lily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
114420-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
114420-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1ST178386
Role
alias
Source
itcmdb_public
Preferred
No
Name
1ST178386
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-31920
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-31920
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O8LCP
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1991531
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1991531
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-57374
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-57374
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80420045
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80420045
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_008362
Role
alias
Source
TCMBank
Preferred
No
Name
NSC626437
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC626437
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
regaloside a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
卷丹JUAN DANTiger Lily114420-66-51ST178386AC-31920AC1O8LCPCHEMBL1991531DA-57374DTXSID80420045NCI60_008362NSC626437[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
114420-66-5
Herb
HBIN041988
Npass
NPC52097
Tcmid
18556
Tcmsp
MOL009480
Sym Map
SMIT10604SMIT17419
Tcm Id
1353
Pub Chem
5459131
Tcmbank
TCMBANKIN042658
Etcm Ingredient
regaloside A
Itcmdb Generated
ITX-INGREDIENT-E6CCFB9553D6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1
Mol Wt
400.3800000000001
Cas Id
114420-66-5
Mol Log P
-1.874
Version
v1,v2
In Ch Ikey
PADHSFRQMFRWLS-MUWVXHEGSA-N
Ob Score
11.3849211.3849204411.385
Suppress
1
Tcm Name
卷丹
Tcm Name2
JUAN DAN
Mol2 Path
/TCM_database/2007_3d_all/18571.mol2
Reference
660, 1521
Num Hdonors
6
Tcm Name En
Tiger Lily
Drug Likeness
0.215
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O
Molecule Weight
400.42
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC(COC2C(C(C(C(O2)CO)O)O)O)O)O
Herb Alias Names
114420-66-5[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoateNSC626437CHEMBL1991531DTXSID80420045NSC-626437AC-31920DA-573741ST178386
Molecular Weight
400.140
Molecular Weight
400.38
Molecular Formula
C18H24O10
Molecular Formula
C18H24O10
Num Rotatable Bonds
8
Link Ingredient Id
10604.0
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.215