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
- 28668
- Core Entity Id
- 35051
- Source Entity Count
- 1
- Preferred Name
- Oroboside
- Name En
- Pubchem Id
- 44257298
- Smiles Canonical
- C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3800
- Inchikey
- WJHSRFQBVYHKKL-VVWFOWEGSA-N
- Inchi
- InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-10(17(16)26)8-1-2-11(23)12(24)3-8/h1-5,7,15,18-25,27-29H,6H2/t15?,18-,19+,20?,21-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2445
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oroboside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oroboside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oroboside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
LMPK12050235
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050235
Role
alias
Source
HERB_v2
Preferred
No
Name
Orobol 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orobol 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
orobolside
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
LMPK12050235Orobol 7-O-glucosideorobolside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038294HBIN038293
Npass
NPC281606
Tcmid
1620035814
Pub Chem
44257298
Tcmbank
TCMBANKIN045224TCMBANKIN058150
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-10(17(16)26)8-1-2-11(23)12(24)3-8/h1-5,7,15,18-25,27-29H,6H2/t15?,18-,19+,20?,21-/m1/s1
Mol Wt
448.3800000000001
Smiles
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Mol Log P
-0.2444999999999991
In Ch Ikey
WJHSRFQBVYHKKL-VVWFOWEGSA-N
Mol2 Path
/TCM_database/2007_3d_all/16211.mol2
Reference
2917
Num Hdonors
7
Drug Likeness
0.261
Num Hacceptors
11
Isomeric Smiles
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
Orobol 7-O-glucosideLMPK12050235
Molecular Weight
448.4 g/mol
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
4