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
- 13082
- Core Entity Id
- 17710
- Source Entity Count
- 1
- Preferred Name
- Brunneogaleatoside
- Name En
- Pubchem Id
- 45027872
- Smiles Canonical
- CC1(CCC2=C(C(OC(C21)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)OC)C(=O)OC)O
- Molecular Formula
- C27H34O13
- Molecular Weight
- 566.5560
- Inchikey
- WDVZASUHGJGVQO-WNSOISRNSA-N
- Inchi
- InChI=1S/C27H34O13/c1-27(34)11-10-15-18(23(33)35-2)24(36-3)39-25(19(15)27)40-26-22(32)21(31)20(30)16(38-26)12-37-17(29)9-6-13-4-7-14(28)8-5-13/h4-9,16,19-22,24-26,28,30-32,34H,10-12H2,1-3H3/b9-6+/t16?,19?,20?,21?,22?,24-,25+,26?,27+/m1/s1
- Isomeric Smiles
- C[C@@]1(CCC2=C([C@@H](O[C@H](C21)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)OC)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2678
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Brunneogaleatoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Brunneogaleatoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
brunneogaleatoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Brunneagaletoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brunneagaletoside
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-729877
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC729877
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BrunneagaletosideNSC-729877NSC729877
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018929
Npass
NPC143577
Tcmid
2683
Pub Chem
45027872
Tcmbank
TCMBANKIN040318
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O13/c1-27(34)11-10-15-18(23(33)35-2)24(36-3)39-25(19(15)27)40-26-22(32)21(31)20(30)16(38-26)12-37-17(29)9-6-13-4-7-14(28)8-5-13/h4-9,16,19-22,24-26,28,30-32,34H,10-12H2,1-3H3/b9-6+/t16?,19?,20?,21?,22?,24-,25+,26?,27+/m1/s1
Mol Wt
566.5560000000003
Smiles
CC1(CCC2=C(C(OC(C21)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)OC)C(=O)OC)O
Mol Log P
-0.2677999999999998
In Ch Ikey
WDVZASUHGJGVQO-WNSOISRNSA-N
Mol2 Path
/TCM_database/2007_3d_all/02683.mol2
Reference
5009
Num Hdonors
5
Drug Likeness
0.204
Num Hacceptors
13
Isomeric Smiles
C[C@@]1(CCC2=C([C@@H](O[C@H](C21)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)OC)C(=O)OC)O
Canonical Smiles
CC1(CCC2=C(C(OC(C21)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)OC)C(=O)OC)O
Herb Alias Names
BrunneagaletosideNSC729877NSC-729877
Molecular Formula
C27H34O13
Molecular Formula
C27H34O13
Num Rotatable Bonds
8