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
- 8218
- Core Entity Id
- 12307
- Source Entity Count
- 1
- Preferred Name
- 7-angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine
- Name En
- Pubchem Id
- 91748011
- Smiles Canonical
- CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
- Molecular Formula
- C17H25NO6
- Molecular Weight
- 339.3880
- Inchikey
- RXOCMPDBRBLXGB-OFLNPPCMSA-N
- Inchi
- InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4+/t11?,13-,14+,15?/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1636
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
RXOCMPDBRBLXGB-OFLNPPCMSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RXOCMPDBRBLXGB-OFLNPPCMSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
RXOCMPDBRBLXGB-OFLNPPCMSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013049
Npass
NPC166680
Tcmid
41159
Pub Chem
91748011
Tcmbank
TCMBANKIN011336
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4+/t11?,13-,14+,15?/m0/s1
Mol Wt
339.388
Smiles
CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
Mol Log P
0.1636000000000003
In Ch Ikey
RXOCMPDBRBLXGB-OFLNPPCMSA-N
Num Hdonors
2
Drug Likeness
0.404
Num Hacceptors
7
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O
Canonical Smiles
CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)O
Herb Alias Names
RXOCMPDBRBLXGB-OFLNPPCMSA-N
Molecular Weight
339.4 g/mol
Molecular Formula
C17H25NO6
Molecular Formula
C17H25NO6
Num Rotatable Bonds
6