Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33865
- Core Entity Id
- 40840
- Source Entity Count
- 1
- Preferred Name
- Staphylionoside h
- Name En
- Pubchem Id
- 6325144
- Smiles Canonical
- CC(C=CC12C(CC(CC1(O2)C)O)(C)C)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C19H32O8
- Molecular Weight
- 388.4570
- Inchikey
- RIUMIKAUMHZQMP-DBCWZAFBSA-N
- Inchi
- InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1
- Isomeric Smiles
- C[C@@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5438
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Staphylionoside H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Staphylionoside h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Staphylionoside h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛剪秋罗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO JIAN QIU LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Campion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,1S)-3-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-1-methyl-allyloxy]tetrahydropyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,1S)-3-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-1-methyl-allyloxy]tetrahydropyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]but-3-en-2-yl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]but-3-en-2-yl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛剪秋罗MAO JIAN QIU LUOHairy Campion(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,1S)-3-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-1-methyl-allyloxy]tetrahydropyran-3,4,5-triol(2S)-4-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]but-3-en-2-yl beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044717
Npass
NPC243870
Tcmid
20255
Pub Chem
6325144
Tcmbank
TCMBANKIN040676TCMBANKIN059279
Itcmdb Generated
ITX-INGREDIENT-01B5EF57844D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19-/m0/s1
Mol Wt
388.4570000000001
Smiles
CC(C=CC12C(CC(CC1(O2)C)O)(C)C)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-0.5437999999999992
In Ch Ikey
RIUMIKAUMHZQMP-DBCWZAFBSA-N
Tcm Name
毛剪秋罗
Tcm Name2
MAO JIAN QIU LUO
Mol2 Path
/TCM_database/2007_3d_all/20271.mol2
Reference
2189, 4478
Num Hdonors
5
Tcm Name En
Hairy Campion
Drug Likeness
0.313
Num Hacceptors
8
Isomeric Smiles
C[C@@H](/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC(C=CC12C(CC(CC1(O2)C)O)(C)C)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,1S)-3-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-1-methyl-allyloxy]tetrahydropyran-3,4,5-triol(2S)-4-[(1S,4S,6R)-4-Hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]but-3-en-2-yl beta-D-glucopyranoside
Molecular Weight
388.5 g/mol
Molecular Formula
C19H32O8
Molecular Formula
C19H32O8
Num Rotatable Bonds
5