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
- 12969
- Core Entity Id
- 17584
- Source Entity Count
- 1
- Preferred Name
- Brahminoside
- Name En
- Pubchem Id
- 101504860
- Smiles Canonical
- C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
- Molecular Formula
- C36H36O18
- Molecular Weight
- 756.6660
- Inchikey
- JMBPOFNUAXGRBB-PAKUIOOISA-N
- Inchi
- InChI=1S/C36H36O18/c37-13-22-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)14-49-24(42)9-6-15-4-2-1-3-5-15)36(51-22)53-33-28(45)25-20(41)11-17(38)12-21(25)50-32(33)16-7-8-18(39)19(40)10-16/h1-12,22-23,26-27,29-31,34-41,43-44,46-48H,13-14H2/b9-6+/t22-,23-,26-,27-,29+,30+,31-,34-,35+,36+/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4504
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Brahminoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Brahminoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Brahminoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Brahminoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
brahminoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018801
Npass
NPC4081
Tcmid
36635
Sym Map
SMIT22683
Pub Chem
101504860
Tcmbank
TCMBANKIN035622
Itcmdb Generated
ITX-INGREDIENT-172D4B4B1B60
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H36O18/c37-13-22-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)14-49-24(42)9-6-15-4-2-1-3-5-15)36(51-22)53-33-28(45)25-20(41)11-17(38)12-21(25)50-32(33)16-7-8-18(39)19(40)10-16/h1-12,22-23,26-27,29-31,34-41,43-44,46-48H,13-14H2/b9-6+/t22-,23-,26-,27-,29+,30+,31-,34-,35+,36+/m1/s1
Mol Wt
756.6660000000007
Smiles
C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
Mol Log P
-0.4504000000000006
Version
v2
In Ch Ikey
JMBPOFNUAXGRBB-PAKUIOOISA-N
Suppress
0
Num Hdonors
10
Drug Likeness
0.056
Num Hacceptors
18
Isomeric Smiles
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O
Molecular Formula
C36H36O18
Molecular Formula
C36H36O18
Num Rotatable Bonds
10