Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2878
- Core Entity Id
- 6389
- Source Entity Count
- 1
- Preferred Name
- (2s)-hydroxy-6-deoxypseudoanisatin
- Name En
- Pubchem Id
- 101254353
- Smiles Canonical
- CC1C(C(C2(C13CC(=O)C(C2(COC(=O)C3)C)C)O)O)O
- Molecular Formula
- C15H22O6
- Molecular Weight
- 298.3350
- Inchikey
- GSXOHBVHCILQRF-DOEHVDAXSA-N
- Inchi
- InChI=1S/C15H22O6/c1-7-9(16)4-14-5-10(17)21-6-13(7,3)15(14,20)12(19)11(18)8(14)2/h7-8,11-12,18-20H,4-6H2,1-3H3/t7-,8-,11+,12+,13-,14+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@]2([C@]13CC(=O)[C@H]([C@]2(COC(=O)C3)C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3625
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Hydroxy-6-deoxypseudoanisatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-Hydroxy-6-deoxypseudoanisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-hydroxy-6-deoxypseudoanisatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-hydroxy-6-deoxypseudoanisatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
闽皖八角
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIN WAN BA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Minwan Anisetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
闽皖八角MIN WAN BA JIAOMinwan Anisetree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006813
Tcmid
9990
Pub Chem
101254353
Tcmbank
TCMBANKIN041331
Etcm Ingredient
(2S)-Hydroxy-6-deoxypseudoanisatin
Itcmdb Generated
ITX-INGREDIENT-A10635652EFB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O6/c1-7-9(16)4-14-5-10(17)21-6-13(7,3)15(14,20)12(19)11(18)8(14)2/h7-8,11-12,18-20H,4-6H2,1-3H3/t7-,8-,11+,12+,13-,14+,15+/m1/s1
Mol Wt
298.335
Mol Log P
-0.3624999999999999
In Ch Ikey
GSXOHBVHCILQRF-DOEHVDAXSA-N
Tcm Name
闽皖八角
Tcm Name2
MIN WAN BA JIAO
Mol2 Path
/TCM_database/2007_3d_all/09991.mol2
Reference
4697
Num Hdonors
3
Tcm Name En
Minwan Anisetree
Drug Likeness
0.528
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@]2([C@]13CC(=O)[C@H]([C@]2(COC(=O)C3)C)C)O)O)O
Canonical Smiles
CC1C(C(C2(C13CC(=O)C(C2(COC(=O)C3)C)C)O)O)O
Molecular Weight
328.190
Molecular Weight
298.33 g/mol
Molecular Formula
C17H28O6
Molecular Formula
C15H22O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.222
Quantitative Estimate Of Drug Likeness（Qed）
0.528