Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9893
- Core Entity Id
- 14164
- Source Entity Count
- 1
- Preferred Name
- Ailantinol e
- Name En
- Pubchem Id
- 101236717
- Smiles Canonical
- CC1=CC(=O)C2(C3(C14CC5C6(C3C(=O)C2(C4(C6CC(=O)O5)C)O)COC)C)O
- Molecular Formula
- C21H24O7
- Molecular Weight
- 388.4160
- Inchikey
- RSBGJWBXFGBAHB-ORNHATPOSA-N
- Inchi
- InChI=1S/C21H24O7/c1-9-5-11(22)20(25)17(3)14-15(24)21(20,26)16(2)10-6-13(23)28-12(7-19(9,16)17)18(10,14)8-27-4/h5,10,12,14,25-26H,6-8H2,1-4H3/t10-,12+,14-,16-,17+,18+,19-,20+,21+/m0/s1
- Isomeric Smiles
- CC1=CC(=O)[C@]2([C@]3([C@@]14C[C@@H]5[C@@]6([C@H]3C(=O)[C@]2([C@]4([C@@H]6CC(=O)O5)C)O)COC)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1709
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ailantinol E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ailantinol E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ailantinol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ailantinol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
樗白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHU BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tree of Heaven Ailanthus Bast
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
樗白皮CHU BAI PITree of Heaven Ailanthus Bast
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014944
Npass
NPC167350
Tcmid
778
Pub Chem
101236717
Tcmbank
TCMBANKIN043657
Etcm Ingredient
Ailantinol E
Itcmdb Generated
ITX-INGREDIENT-54AEFF1CF8F1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O7/c1-9-5-11(22)20(25)17(3)14-15(24)21(20,26)16(2)10-6-13(23)28-12(7-19(9,16)17)18(10,14)8-27-4/h5,10,12,14,25-26H,6-8H2,1-4H3/t10-,12+,14-,16-,17+,18+,19-,20+,21+/m0/s1
Mol Wt
388.4160000000002
Mol Log P
0.1708999999999997
In Ch Ikey
RSBGJWBXFGBAHB-ORNHATPOSA-N
Tcm Name
樗白皮
Tcm Name2
CHU BAI PI
Mol2 Path
/TCM_database/2007_3d_all/00778.mol2
Reference
4332
Num Hdonors
2
Tcm Name En
Tree of Heaven Ailanthus Bast
Drug Likeness
0.649
Num Hacceptors
7
Isomeric Smiles
CC1=CC(=O)[C@]2([C@]3([C@@]14C[C@@H]5[C@@]6([C@H]3C(=O)[C@]2([C@]4([C@@H]6CC(=O)O5)C)O)COC)C)O
Canonical Smiles
CC1=CC(=O)C2(C3(C14CC5C6(C3C(=O)C2(C4(C6CC(=O)O5)C)O)COC)C)O
Molecular Weight
388.150
Molecular Weight
388.4 g/mol
Molecular Formula
C21H24O7
Molecular Formula
C21H24O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.238
Quantitative Estimate Of Drug Likeness（Qed）
0.649